Publications of William A. Goddard III
This page will be periodically updated. Last update: September 27, 2023
2020s: 2024 | 2023 | 2022 | 2021 |
2020
2010s: 2019 | 2018 | 2017 | 2016 |
2015 | 2014 | 2013 | 2012 | 2011 | 2010
2000s: 2009 | 2008 | 2007 | 2006 |
2005 | 2004 | 2003 | 2002 | 2001 | 2000
1990s: 1999 | 1998 | 1997 | 1996 |
1995 | 1994 | 1993 | 1992 | 1991 | 1990
1980s: 1989 | 1988 | 1987 | 1986 |
1985 | 1984 | 1983 | 1982 | 1981 | 1980
1970s: 1979 | 1978 | 1977 | 1976 |
1975 | 1974 | 1973 | 1972 | 1971 | 1970
1960s: 1969 | 1968 | 1967
2020s
2024
1593. Enhancing the Thermal Dissipation in Batteries via Inclusion of Central Heat Sink.
A. Aryanfar, F. Elias & W.A. Goddard III.
J. Electrochem. Energy Convers. Storage
21 (2):021003 (2024) DOI:
10.1115/1.4062712
2023
1592. Proton transport through interfaces in nanophase-separation of hydrated aquivion membrane: Molecular dynamics simulation approach.
M. Bazaid, Y. Huang, W.A. Goddard III & S.S. Jang.
Colloids Surf., A
676 Part A 132187 (2023) DOI:
10.1016/j.colsurfa.2023.132187
1591. CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study.
S. Osella & W.A. Goddard III.
J. Am. Chem. Soc.
IN PRESS (2023) DOI:
10.1021/jacs.3c05650
1590. Deciphering the Atomistic Mechanism of Si(111)-7 × 7 Surface Reconstruction Using a Machine-Learning Force Field.
Y. Shen, S.I. Morozov, K. Luo, Q. An & W.A. Goddard III.
J. Am. Chem. Soc.
145 (37):20511–20520 (2023) DOI:
10.1021/jacs.3c06540
1589. Structure and Molecular Mechanism of Signaling for the Glucagon-like Peptide-1 Receptor Bound to Gs Protein and Exendin-P5 Biased Agonist.
B. Li, K. Maruszko, S.-K. Kim, M.Y. Yang, A.-D.P. Vo & W.A. Goddard III.
J. Am. Chem. Soc.
145 (37):20422–20431 (2023) DOI:
10.1021/jacs.3c05996
1588. Stacking fault-induced strengthening mechanism in thermoelectric semiconductor Bi2Te3.
X. Huang, X. Feng, Q. An, B. Huang, X. Zhang, Z. Lu, G. Li, P. Zhai, B. Duan, G.J. Snyder, W.A. Goddard III & Q. Zhang.
Matter
6 (9):3087–3098 (2023) DOI:
10.1016/j.matt.2023.07.017
1587. Origins of Enhanced Enantioselectivity in the Pd-Catalyzed Decarboxylative Allylic Alkylation of N-Benzoyl Lactams.
A.Q. Cusumano, T. Zhang, W.A. Goddard III & B.M. Stoltz.
Catalysts
13 (9):1258 (2023) DOI:
10.3390/catal13091258
1586. Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports.
J. Su, C.B. Musgrave, Y. Song, L. Huang, Y. Liu, G. Li, Y. Xin, P. Xiong, M.M.-J. Li, H. Wu, M. Zhu, H.M. Chen, J. Zhang, H. Shen, B.Z. Tang, M. Robert, W.A. Goddard III & R. Ye.
Nat Catal
6 (9):818–828 (2023) DOI:
10.1038/s41929-023-01005-3
1585. Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface.
Q. Sun, N.J. Oliveira, S. Kwon, S. Tyukhtenko, J.J. Guo, N. Myrthil, S.A. Lopez, I. Kendrick, S. Mukerjee, L. Ma, S.N. Ehrlich, J. Li, W.A. Goddard III, Y. Yan & Q. Jia.
Nat. Energy
8 (8):859–869 (2023) DOI:
10.1038/s41560-023-01302-y
1584. The dynamics of agonist-β2-adrenergic receptor activation induced by binding of GDP-bound Gs protein.
A. Mafi, S.-K. Kim & W.A. Goddard III.
Nat. Chem.
15 (8):1127–1137 (2023) DOI:
10.1038/s41557-023-01238-6
1583. Activation of light alkanes at room temperature and ambient pressure.
H. Zhang, C. Li, W. Liu, G. Luo, W.A. Goddard III, M.-J. Cheng, B. Xu & Q. Lu.
Nat. Catal.
6 (8):666–675 (2023) DOI:
10.1038/s41929-023-00990-9
1582. Assessing the Kinetics of Quinone–CO2 Adduct Formation for Electrochemically Mediated Carbon Capture.
Y. Xu, M. Zheng, C.B. Musgrave III, L. Zhang, W.A. Goddard III, B.C. Bukowski & Y. Liu.
ACS Sustainable Chem. Eng.
11 (30):11333–11341 (2023) DOI:
10.1021/acssuschemeng.3c03321
1581. Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies.
M.T. Bennett, X. Jia, C.B. Musgrave III, W. Zhu, W.A. Goddard III & T.B. Gunnoe.
J. Am. Chem. Soc.
145 (28):15507–15527 (2023) DOI:
10.1021/jacs.3c04295
1580. Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides.
Z. Wang, W.A. Goddard III & H. Xiao.
Nat. Commun.
14 (1):4228 (2023) DOI:
10.1038/s41467-023-40011-8
1579. Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations.
Y. Shen, S.I. Morozov, D.C. Camacho-Mojica, R.S. Ruoff, Q. An & W.A. Goddard III.
ACS Appl. Mater. Interfaces
15 (27):33046–33055 (2023) DOI:
10.1021/acsami.3c03314
1578. A stochastic description of pH within nanoscopic water pools.
S. Li, S. Kwon, W.A. Goddard III & F.A. Houle.
Cell Rep. Phys. Sci.
4 (6):101458 (2023) DOI:
10.1016/j.xcrp.2023.101458
1577. A Surrogate Machine Learning Model for the Design of Single-Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry.
M. Tamtaji, S. Chen, Z. Hu, W.A. Goddard III III & G. Chen.
J. Phys. Chem. C
127 (21):9992–10000 (2023) DOI:
10.1021/acs.jpcc.3c00765
1576. Stereochemical engineering yields a multifunctional peptide macrocycle inhibitor of Akt2 by fine-tuning macrocycle-cell membrane interactions.
A. Nag, A. Mafi, S. Das, M.B. Yu, B. Alvarez-Villalonga, S.-K. Kim, Y. Su, W.A. Goddard III & J.R. Heath.
Commun. Chem.
6 (1):1–12 (2023) DOI:
10.1038/s42004-023-00890-w
1575. Nanocluster superstructures assembled via surface ligand switching at high temperature
G. Johnson, M.Y. Yang, C. Liu, H. Zhou, X. Zuo, D.A. Dickie, S. Wang, W. Gao, B. Anaclet, F.A. Perras, F. Ma, C. Zeng, D. Wang, S. Bals, S. Dai, Z. Xu, G. Liu, W.A. Goddard III and S. Zhang
Nat. Synth.
2 (9):828-837 (2023) DOI:
10.1038/s44160-023-00304-8
1574. Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis
W.A. Goddard III and J. Song
Top. Catal.
66 (15-16):1171-1177 (2023) DOI:
10.1007/s11244-023-01794-8
1573. Ru-loaded pyrrolic-N-doped extensively graphitized porous carbon for high performance electrochemical hydrogen evolution
C.-H. Shin, T.H. Yu, H.-Y. Lee, B.-J. Lee, S. Kwon, W.A. Goddard III and J.-S. Yu
Appl. Catal. B
334 122829 (2023) DOI:
10.1016/j.apcatb.2023.122829
1572. Predicted Three-Dimensional Structure of the GCR1 Putative GPCR in Arabidopsis thalianai> and Its Binding to Abscisic Acid and Gibberellin A1
P.M. Hernández, C.A. Arango, S.-K. Kim, A. Jaramillo-Botero and W.A. Goddard III
J. Ag. Food. Chem.
71 (14):5770–5782 (2023) DOI:
10.1021/acs.jafc.2c06846
1571. Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe
M. Huang, P. Zhai, S.I. Morozov, W.A. Goddard III, G. Li and Q. Zhang
Journal of Alloys and Compounds
959 170429 (2023) DOI:
10.1016/j.jallcom.2023.170429
1570. Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations
S.S. Jagarlapudi, H.S. Cross, T. Das and W.A. Goddard III
ACS Appl. Mater. Interfaces
15 (20):24858–24867 (2023) DOI:
10.1021/acsami.3c02354
1569. Divergent Catalysis: Catalytic Asymmetric [4+2] Cycloaddition of Palladium Enolates
K.N. Flesch, A.Q. Cusumano, P.-J. Chen, C.S. Strong, S.R. Sardini, Y.E. Du, M.D. Bartberger, W.A. Goddard III and B.M. Stoltz
J. Am. Chem. Soc.
145 (20):11301–11310 (2023) DOI:
10.1021/jacs.3c02104
1568. Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity
M.T. Bennett, C.W. Reid, C.B. Musgrave, W.A. Goddard III and T.B. Gunnoe
Organometallics
42 (10):908–920 (2023) DOI:
10.1021/acs.organomet.3c00073
1567. Hydrodynamics Change Tafel Slopes in Electrochemical CO₂ Reduction on Copper
N.B. Watkins, Z.J. Schiffer, Y. Lai, C.B. Musgrave, H.A. Atwater, W.A. Goddard III, T. Agapie, J.C. Peters and J.M. Gregoire
ACS Energy Lett.
8 (5):2185–2192 (2023) DOI:
10.1021/acsenergylett.3c00442
1566. Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry
C.B. Musgrave, K. Olsen, N.S. Liebov, J.T. Groves, W.A. Goddard III and T.B. Gunnoe
ACS Catal.
13 (9):6382–6395 (2023) DOI:
10.1021/acscatal.3c00750
1565. Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching
C. Li, S. Kwon, X. Chen, L. Zhang, A. Sharma, S. Jiang, H. Zhang, M. Zhou, J. Pan, G. Zhou, W.A. Goddard III and J. Fang
Nano Lett.
23 (8):3476–3483 (2023) DOI:
10.1021/acs.nanolett.3c00567
1564. Predicted structure and cell signaling of TAS2R14 reveal receptor hyper-flexibility for detecting diverse bitter tastes
A. Tokmakova, D. Kim, B. Guthrie, S.-K. Kim, W.A. Goddard III and S.B. Liggett
IScience
26 (4):106422 (2023) DOI:
10.1016/j.isci.2023.106422
1563. Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction
M. Tamtaji, S. Cai, W. Wu, T. Liu, Z. Li, H.-Y. Chang, P.R. Galligan, S. Iida, X. Li, F. Rehman, K. Amine, W.A. Goddard III and Z. Luo
J. Mater. Chem. A
11 (14):7513–7525 (2023) DOI:
10.1039/d2ta08240c
1562. Discovery and Binding Mechanism of Pyrazoloisoquinoline-Based Novel β-Arrestin Inverse Agonists of the Kappa-Opioid Receptor
J.-H. Jung, I.H. Jang, M.Y. Yang, S. Kim, S.-K. Kim, W.A. Goddard III and Y.-C. Kim
J. Med. Chem.
66 (7):5154–5170 (2023) DOI:
10.1021/acs.jmedchem.3c00064
1561. Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water
K. Zhu, S. Naserifar, W.A. Goddard III and H. Su
Phys. Chem. Chem. Phys.
25 (15):10353–10366 (2023) DOI:
10.1039/d2cp04645h
1560. Scaling Law for Impact Resistance of Amorphous Alloys Connecting Atomistic Molecular Dynamics with Macroscale Experiments
Y. Cheng, J. Dong, F. Li, Y. Shen, Q. An, K. Xiao, M. Jiang, Y. Liu, C. Huang, X. Wu and W.A. Goddard III
ACS Appl. Mater. Interfaces
15 (10):13449–13459 (2023) DOI:
10.1021/acsami.2c19719
1559. Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li₃PS₄ cathodes
S.I. Morozov, B.V. Merinov, T. Das, S.V. Zybin, M.Y. Yang and W.A. Goddard III
Cell Rep. Phys. Sci.
4 (3):101326 (2023) DOI:
10.1016/j.xcrp.2023.101326
1558. Intermediate-state-trapped mutants pinpoint G protein-coupled receptor conformational allostery
X. Wang, C. Neale, S.-K. Kim, W.A. Goddard III and L. Ye
Nat. Commun.
14 (1):1325 (2023) DOI:
10.1038/s41467-023-36971-6
1557. Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures
W.R. Palfey, G.R. Rossman and W.A. Goddard III
J. Geophys. Res.: Solid Earth
128 (2):e2022JB024980 (2023) DOI:
10.1029/2022jb024980
1556. Non-bonding interaction of dual atom catalysts for enhanced oxygen reduction reaction
M. Tamtaji, Q. Peng, T. Liu, X. Zhao, Z. Xu, P.R. Galligan, M.D. Hossain, Z. Liu, H. Wong, H. Liu, K. Amine, Y. Zhu, W.A. Goddard III, W. Wu and Z. Luo
Nano Energy
108 Art. No. 108218 (2023) DOI:
10.1016/j.nanoen.2023.108218
1555. The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe₂
M.D. Hossain, Z. Liu, H. Liu, A. Tyagi, F. Rehman, J. Li, M. Amjadian, Y. Cai, W.A. Goddard III and Z. Luo
Chem Catal.
3 (1):Art. No. 100489 (2023) DOI:
10.1016/j.checat.2022.100489
1554. An electric molecular motor
L. Zhang, Y. Qiu, W.-G. Liu, H. Chen, D. Shen, B. Song, K. Cai, H. Wu, Y. Jiao, Y. Feng, J.S.W. Seale, C. Pezzato, J. Tian, Y. Tan, X.-Y. Chen, Q.-H. Guo, C.L. Stern, D. Philp, R.D. Astumian, W.A. Goddard III and J.F. Stoddart
Nature
613 (7943):280–286 (2023) DOI:
10.1038/s41586-022-05421-6
1553. Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface
M.Y. Yang, S.V. Zybin, T. Das, B.V. Merinov, W.A. Goddard III, E.K. Mok, H.J. Hah, H.E. Han, Y.C. Choi and S.H. Kim
Adv. Energy Mater.
13 (3):2202949 (2023) DOI:
10.1002/aenm.202202949
1552. Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene
C. Choi, X. Wang, S. Kwon, J.L. Hart, C.L. Rooney, N.J. Harmon, Q.P. Sam, J.J. Cha, W.A. Goddard III, M. Elimelech and H. Wang
Nat. Nanotechnol.
18 (2):160-167 (2023) DOI:
10.1038/s41565-022-01277-z
1551. Multivalent optical cycling centers: towards control of polyatomics with multi-electron degrees of freedom
P. Yu, A. Lopez, W.A. Goddard III and N.R. Hutzler
Phys. Chem. Chem. Phys.
25 (1):154-170 (2023) DOI:
10.1039/D2CP03545F
1550. Low temperature synthesis of new highly graphitized N-doped carbon for Pt fuel cell supports, satisfying DOE 2025 durability standards for both catalyst and support
H.-Y. Lee, T.H. Yu, C.-H. Shin, A. Fortunelli, S.G. Ji, Y. Kim, T.-H. Kang, B.-J. Lee, B.V. Merinov, W.A. Goddard III, C.H. Choi and J.-S. Yu
Applied Catalysis B: Environmental
323 122179 (2023) DOI:
10.1016/j.apcatb.2022.122179
1549. Nanoparticle size and surface chemistry effects on mechanical and physical properties of nano-reinforced polymers: The case of PVDF-Fe3O4 nano-composites
F.S. Navarro Oliva, M. Sahihi, L. Lenglet, A. Ospina, E. Guenin, A. Jaramillo-Botero, W.A. Goddard III and F. Bedoui
Polym. Test.
117 107851 (2023) DOI:
10.1016/j.polymertesting.2022.107851
1548. In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support
M.R. Zoric, T. Chan, C.B. Musgrave, W.A. Goddard III, C.P. Kubiak and A.A. Cordones
J. Chem. Phys.
158 (7):074703 (2023) DOI:
10.1063/5.0129724
2022
1547. An estimation for the effective force transfer medium in radial loading of the cylindrical and spherical geometries
A. Aryanfar, M.E. Skafi and W.A. Goddard III
J. Mech. Sci. Technol.
36 (12):6171–6180 (2022) DOI:
10.1007/s12206-022-1131-5
1546. Phosphine Modulation for Enhanced CO2 Capture: Quantum Mechanics Predictions of New Materials
C.B. Musgrave III, A. Prokofjevs and W.A. Goddard III
J. Phys. Chem. Lett.
13 (48):11183–11190 (2022) DOI:
10.1021/acs.jpclett.2c03145
1545. Investigations of an Unexpected [2+2] Photocycloaddition in the Synthesis of (−)-Scabrolide A from Quantum Mechanics Calculations
T. Zhang, A.Q. Cusumano, N.J. Hafeman, S.A. Loskot, C.E. Reimann, S.C. Virgil, W.A.I. Goddard and B.M. Stoltz
J. Org. Chem.
87 (21):14115–14124 (2022) DOI:
10.1021/acs.joc.2c01693
1544. The ÓMICAS alliance, an international research program on multi-omics for crop breeding optimization
A. Jaramillo-Botero, J. Colorado, M. Quimbaya, M.C. Rebolledo, M. Lorieux, T. Ghneim-Herrera, C.A. Arango, L.E. Tobón, J. Finke, C. Rocha, F. Muñoz, J.J. Riascos, F. Silva, N. Chirinda, M. Caccamo, K. Vandepoele and W.A. Goddard III
Frontiers in Plant Science
13 992663 (2022) DOI:
10.3389/fpls.2022.992663
1543. Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe2 for Dendrite-Free Zn Metal Anodes
Y. Li, H. Wong, J. Wang, W. Peng, Y. Shen, M. Xu, Q. An, J.-K. Kim, B. Yuan, W.A. Goddard III and Z. Luo
Adv. Energy Mater.
12 (47):2202983 (2022) DOI:
10.1002/aenm.202202983
1542. Reaction mechanism and kinetics for N 2 reduction to ammonia on the Fe–Ru based dual-atom catalyst
F. Rehman, S. Kwon, M.D. Hossain, C.B. Musgrave III, W.A. Goddard III and Z. Luo
J. Mater. Chem. A
10 (43):23323–23331 (2022) DOI:
10.1039/D2TA06826E
1541. Machine Learning-Aided Design of Gold Core–Shell Nanocatalysts toward Enhanced and Selective Photooxygenation
M. Tamtaji, X. Guo, A. Tyagi, P.R. Galligan, Z. Liu, A. Roxas, H. Liu, Y. Cai, H. Wong, L. Zeng, J. Xie, Y. Du, Z. Hu, D. Lu, W.A. Goddard III, Y. Zhu and Z. Luo
ACS Appl. Mater. Interfaces
14 (41):46471-46480 (2022) DOI:
10.1021/acsami.2c11101
1540. High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia
F. Rehman, S. Kwon, C.B. Musgrave, M. Tamtaji, W.A. Goddard III and Z. Luo
Nano Energy
103 (Part B):107866 (2022) DOI:
10.1016/j.nanoen.2022.107866
1539. Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics
G. Zhong, T. Cheng, A.H. Shah, C. Wan, Z. Huang, S. Wang, T. Leng, Y. Huang, W.A. Goddard III and X. Duan
Proc. Natl. Acad. Sci. U.S.A.
119 (39):e2208187119 (2022) DOI:
10.1073/pnas.2208187119
1538. Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery
Q. Sun, Y. Xiang, Y. Liu, L. Xu, T. Leng, Y. Ye, A. Fortunelli, W.A. Goddard III and T. Cheng
J. Phys. Chem. Lett.
13 (34):8047–8054 (2022) DOI:
10.1021/acs.jpclett.2c02222
1537. Capping Arene Ligated Rhodium-Catalyzed Olefin Hydrogenation: A Model Study of the Ligand Influence on a Catalytic Process That Incorporates Oxidative Addition and Reductive Elimination
K. Zhang, C.B. Musgrave, D.A. Dickie, W.A. Goddard III and T.B. Gunnoe
Organometallics
41 (22):3373-3386 (2022) DOI:
10.1021/acs.organomet.2c00317
1536. Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
A. Olejnik, B. Dec, W.A. Goddard III and R. Bogdanowicz
J. Phys. Chem. Lett.
13 (34):7972–7979 (2022) DOI:
10.1021/acs.jpclett.2c01679
1535. Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe
M. Huang, P. Zhai, G. Li, Q. An, S.I. Morozov, W. Li, Q. Zhang and W.A. Goddard III
Matter
5 (6):1839–1852 (2022) DOI:
10.1016/j.matt.2022.03.010
1534. Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS₂ and MoS₂
E. Yan, R. Balgley, M.B. Morla, S. Kwon, C.B. Musgrave, B.S. Brunschwig, W.A. Goddard III and N.S. Lewis
ACS Appl. Mater. Interfaces
14 (7):9744–9753 (2022) DOI:
10.1021/acsami.1c20949
1533. Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba₈Au₆Ge₄₀
X. Zhang, P. Zhai, X. Huang, S.I. Morozov, B. Duan, W. Li, G. Chen, G. Li and W.A. Goddard III
ACS Appl. Mater. Interfaces
14 (3):4326–4334 (2022) DOI:
10.1021/acsami.1c22730
1532. Complete inhibition of a polyol nucleation by a micromolar biopolymer additive
X. Wen, S. Wang, R. Ramji, L.O. Butler, Y. Bagdagulyan, A. Kishishita, J.A. Golen, A.L. Rheingold, S.-K. Kim, W.A. Goddard III and T.A. Pascal
Cell Rep. Phys. Sci.
3 (2):Art. No. 100723 (2022) DOI:
10.1016/j.xcrp.2021.100723
1531. Unraveling the capacitive effect in the vacancy-heterostructure WTe₂/MoTe₂ for hydrogen evolution reaction by the grand canonical potential kinetics
W. Wang, S. Kwon, L. Xu and W.A. Goddard III
Int. J. Hydrogen Energy
47 (66):28448-28461 (2022) DOI:
10.1016/j.ijhydene.2022.06.150
1530. Optimization of charge curve for the extreme inhibition of growing microstructures during electrodeposition
A. Aryanfar, Y. Ghamlouche and W.A. Goddard III
MRS Bull.
47 665-674 (2022) DOI:
10.1557/s43577-022-00307-4
1529. Antioxidant technology for durability enhancement in polymer electrolyte membranes for fuel cell applications
T. Kwon, Y. Lim, J. Cho, R. Lawler, B.J. Min, W.A. Goddard III, S.S. Jang and J.Y. Kim
Mater. Today
58, 135-163 (2022) DOI:
10.1016/j.mattod.2022.06.021
1528. Highly Selective Electrocatalytic Oxidation of Amines to Nitriles Assisted by Water Oxidation on Metal-Doped α-Ni(OH)2
Y. Sun, H. Shin, F. Wang, B. Tian, C.-W. Chiang, S. Liu, X. Li, Y. Wang, L. Tang, W.A. Goddard III and M. Ding
J. Am. Chem. Soc.
144 (33):15185-15192 (2022) DOI:
10.1021/jacs.2c05403
1527. Enhanced oxygen evolution catalyzed by in situ formed Fe-doped Ni oxyhydroxides in carbon nanotubes
D. Chen, Q. Sun, C. Han, Y. Guo, Q. Huang, W.A. Goddard III and J. Qian
J. Mater. Chem. A
10 (30):16007–16015 (2022) DOI:
10.1039/D2TA04042E
1526. G protein coupling and activation of the metabotropic GABAB heterodimer
M.Y. Yang, S.-K. Kim and W.A. Goddard III
Nat. Commun.
13 (1):4612 (2022) DOI:
10.1038/s41467-022-32213-3
1525. Reaction Mechanism Underlying Pd(II)-Catalyzed Oxidative Coupling of Ethylene and Benzene to Form Styrene: Identification of a Cyclic Mono-PdII Bis-CuII Complex as the Active Catalyst
C.B. Musgrave, M.T. Bennett, J.F. Ellena, D.A. Dickie, T.B. Gunnoe and W.A. Goddard III
Organometallics
41 (15):1988–2000 (2022) DOI:
10.1021/acs.organomet.2c00183
1524. Machine learning for design principles for single atom catalysts towards electrochemical reactions
M. Tamtaji, H. Gao, M.D. Hossain, P.R. Galligan, H. Wong, Z. Liu, H. Liu, Y. Cai, W.A. Goddard III and Z. Luo
J. Mater. Chem. A
10 (29):15309–15331 (2022) DOI:
10.1039/D2TA02039D
1523. Structural, dynamic, and diffusion properties of a Li6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor
T. Das, B.V. Merinov, M.Y. Yang and W.A. Goddard III
J. Mater. Chem. A
10 (30):16319–16327 (2022) DOI:
10.1039/D2TA02715A
1522. Selective Signal Capture from Multidimensional GPCR Outputs with Biased Agonists: Progress Towards Novel Drug Development
D. Kim, A. Tokmakova, J.-A.A. Woo, S.S. An, W.A. Goddard III and S.B. Liggett
Mol. Diagn. Ther.
26 (4):383–396 (2022) DOI:
10.1007/s40291-022-00592-4
1521. Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts
J. Huang, L. Sementa, Z. Liu, G. Barcaro, M. Feng, E. Liu, L. Jiao, M. Xu, D. Leshchev, S.-J. Lee, M. Li, C. Wan, E. Zhu, Y. Liu, B. Peng, X. Duan, W.A. Goddard III, A. Fortunelli, Q. Jia and Y. Huang
Nat. Catal.
5 (6):513–523 (2022) DOI:
10.1038/s41929-022-00797-0
1520. Selective Enhancement of Methane Formation in Electrochemical CO₂ Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu
M. He, X. Chang, T.-H. Chao, C. Li, W.A. Goddard III, M.-J. Cheng, B. Xu and Q. Lu
ACS Catal.
12 (10):6036–6046 (2022) DOI:
10.1021/acscatal.2c00087
1519. Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase
Y. Shen, W.L. Johnson, K. Samwer, S.L. Corona, W.A. Goddard III and Q. An
Frontiers in Materials
9 Art. No. 886788 (2022) DOI:
10.3389/fmats.2022.886788
1518. The mechanism for ligand activation of the GPCR–G protein complex
A. Mafi, S.-K. Kim and W.A. Goddard III
Proc. Natl. Acad. Sci. U.S.A.
119 (18):Art. No. e2110085119 (2022) DOI:
10.1073/pnas.2110085119
1517. Manganese Catalyzed Partial Oxidation of Light Alkanes
N. Coutard, C.B. Musgrave, J. Moon, N.S. Liebov, R.M. Nielsen, J.M. Goldberg, M. Li, X. Jia, S. Lee, D.A. Dickie, W.L. Schinski, Z. Wu, J.T. Groves, W.A. Goddard III and T.B. Gunnoe
ACS Catal.
12 (9):5356–5370 (2022) DOI:
10.1021/acscatal.2c00982
1516. Compression Induced Deformation Twinning Evolution in Liquid-Like Cu₂Se
B. Huang, G. Li, C. Xiao, B. Duan, W. Liu, P. Zhai and W.A. Goddard III
ACS Appl. Mater. Interfaces
14 (16):18671–18681 (2022) DOI:
10.1021/acsami.2c00437
1515. Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation
W. Białobrzeska, M. Ficek, B. Dec, S. Osella, B. Trzaskowski, A. Jaramillo-Botero, M. Pierpaoli, M. Rycewicz, Y. Dashkevich, T. Łęga, N. Malinowska, Z. Cebula, D. Bigus, D. Firganek, E. Bięga, K. Dziąbowska, M. Brodowski, M. Kowalski, M. Panasiuk, B. Gromadzka, S. Żołędowska, D. Nidzworski, K. Pyrć, W.A. Goddard III and R. Bogdanowicz
Biosens. Bioelectron.
209 Art. No. 114222 (2022) DOI:
10.1016/j.bios.2022.114222
1514. Reactive scattering of water group ions on ice surfaces with relevance to Saturn’s icy moons
R.W. Grayson, W.A. Goddard III and K.P. Giapis
Icarus
379 Art. No. 114967 (2022) DOI:
10.1016/j.icarus.2022.114967
1513. Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design
J. Fuller, Q. An, A. Fortunelli and W.A. Goddard III
Acc. Chem. Res.
55 (8):1124–1134 (2022) DOI:
10.1021/acs.accounts.1c00789
1512. Electron-catalysed molecular recognition
Y. Jiao, Y. Qiu, L. Zhang, W.-G. Liu, H. Mao, H. Chen, Y. Feng, K. Cai, D. Shen, B. Song, X.-Y. Chen, X. Li, X. Zhao, R.M. Young, C.L. Stern, M.R. Wasielewski, R.D. Astumian, W.A. Goddard III and J.F. Stoddart
Nature
603 (7900):265–270 (2022) DOI:
10.1038/s41586-021-04377-3
1511. Real-time interface-tracking framework for the evolution of the phases during the quenching of the steel balls
A. Aryanfar, J. Jundi, S.R. Damadi and W.A. Goddard III
Materialia
21 Art. No. 101327 (2022) DOI:
10.1016/j.mtla.2022.101327
1510. Biased β-Agonists Favoring Gs over β-Arrestin for Individualized Treatment of Obstructive Lung Disease
A. Tokmakova, D. Kim, W.A. Goddard III and S.B. Liggett
J. Pers. Med.
12 (3):Art. No. 331 (2022) DOI:
10.3390/jpm12030331
1509. Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations
D. Guo, S.V. Zybin, A.P. Chafin and W.A. Goddard III
ACS Appl. Mater. Interfaces
14 (4):5257–5264 (2022) DOI:
10.1021/acsami.1c20600
1508. Programmable siRNA pro-drugs that activate RNAi activity in response to specific cellular RNA biomarkers
S.-P. Han, L. Scherer, M. Gethers, A.M. Salvador, M. Ben Haj Salah, R. Mancusi, S. Sagar, R. Hu, J. DeRogatis, Y.-H. Kuo, G. Marcucci, S. Das, J.J. Rossi and W.A. Goddard III
Mol. Ther.-Nucleic Acids
27 797–809 (2022) DOI:
10.1016/j.omtn.2021.12.039
1507. In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2
L. Xu, M. Xie, H. Yang, P. Yu, B. Ma, T. Cheng and W.A. Goddard III
Top. Catal.
65 (1–4):234–241 (2022) DOI:
10.1007/s11244-021-01546-6
1506. Addressing amorphization and transgranular fracture of B₄C through Si doping and TiB₂ microparticle reinforcing
C. Hwang, J. Du, Q. Yang, A.M. Celik, K. Christian, Q. An, M.C. Schaefer, K.Y. Xie, J.C. LaSalvia, K.J. Hemker, W.A. Goddard III and R.A. Haber
J. Am. Ceram. Soc.
105 (5):2959–2977 (2021) DOI:
10.1111/jace.18223
1505. Models for the behavior of boron carbide in extreme dynamic environments
K.T. Ramesh, L. Graham‐Brady, W.A. Goddard III, R.C. Hurley, M. Robbins, A.L. Tonge, A. Bhattacharjee, J.T. Clemmer, Q. Zeng, W. Li, Y. Shen, Q. An and N. Mitra
J. Am. Ceram. Soc.
105 (5):3043–3061 (2022) DOI:
10.1111/jace.18071
1504. Strengthening boron carbide by doping Si into grain boundaries
Y. Shen, M.Y. Yang, W.A. Goddard III and Q. An
J. Am. Ceram. Soc.
105 (5):2978–2989 (2022) DOI:
10.1111/jace.18028
1503. Novel interaction between neurotrophic factor-α1/carboxypeptidase E and serotonin receptor, 5-HTR1E, protects human neurons against oxidative/neuroexcitotoxic stress via β-arrestin/ERK signaling
V.K. Sharma, X. Yang, S.-K. Kim, A. Mafi, D. Saiz-Sanchez, P. Villanueva-Anguita, L. Xiao, A. Inoue, W.A. Goddard III and Y.P. Loh
Cell. Mol. Life Sci.
79 (1):24 (2022) DOI:
10.1007/s00018-021-04021-3
1502. The L–G phase transition in binary Cu–Zr metallic liquids
Q. An, W.L. Johnson, K. Samwer, S.L. Corona, Y. Shen and W.A. Goddard III
Phys. Chem. Chem. Phys.
24 (1):497–506 (2022)
1501. An internal energy-dependent model for the Grüneisen parameter of silicate liquids
Y. (Brooke) Zhou, W.A. Goddard III and P.D. Asimow
Geochim. Cosmochim. Acta
316 59–68 (2022) DOI:
10.1016/j.gca.2021.10.005
1500. Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production
X. Xie, X. Zhang, M. Xie, L. Xiong, H. Sun, Y. Lu, Q. Mu, M.H. Rummeli, J. Xu, S. Li, J. Zhong, Z. Deng, B. Ma, T. Cheng, W.A. Goddard and Y. Peng
Nat. Commun.
13 (1):63 (2022) DOI:
10.1038/s41467-021-27768-6
1499. Transport properties of imidazolium based ionic liquid electrolytes from molecular dynamics simulations
M.Y. Yang, B.V. Merinov, S.V. Zybin, W.A. Goddard III, E.K. Mok, H.J. Hah, H.E. Han, Y.C. Choi and S.H. Kim
Electrochemical Science Advances
2 (2):Art. No. e2100007 (2022) DOI:
10.1002/elsa.202100007
1498. Molecular understanding of interphase formation via operando polymerization on lithium metal anode
Y. Jie, Y. Xu, Y. Chen, M. Xie, Y. Liu, F. Huang, Z. Kochovski, Z. Lei, L. Zheng, P. Song, C. Hu, Z. Qi, X. Li, S. Wang, Y. Shen, L. Chen, Y. You, X. Ren, W.A. Goddard III, R. Cao, Y. Lu, T. Cheng, K. Xu and S. Jiao
Cell Rep. Phys. Sci.
3 (10):101057 (2022) DOI:
10.1016/j.xcrp.2022.101057
2021
1497. Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N₂ Reduction to NH₃ on Fe Surfaces via Density Functional Theory
J. Fuller, A. Fortunelli, W.A. Goddard III and Q. An
J. Phys. Chem. C
125 (51):27919–27930 (2021) DOI:
10.1021/acs.jpcc.1c08829
1496. Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe2 and WTe2 Based on Grand Canonical Potential Kinetics
J. Song, S. Kwon, M.D. Hossain, S. Chen, Z. Li and W.A. Goddard III
ACS Appl. Mater. Interfaces
13 (46):55611-55620 (2021) DOI:
10.1021/acsami.1c14234
1495. Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–Hₒ–Ti Bond
W.R. Palfey, G.R. Rossman and W.A. Goddard
J. Phys. Chem. Lett.
12 (41):10175-10181 (2021) DOI:
10.1021/acs.jpclett.1c02850
1494. Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics
S.V. Zybin, S.I. Morozov, P. Prakash, M.J. Zdilla and W.A. Goddard
J. Am. Chem. Soc.
143 (41):16960-16975 (2021) DOI:
10.1021/jacs.1c04847
1493. Dramatic Change in the Step Edges of the Cu(100) Electrocatalyst upon Exposure to CO: Operando Observations by Electrochemical STM and Explanation Using Quantum Mechanical Calculations
S. Kwon, Y.-G. Kim, J.H. Baricuatro and W.A. Goddard III
ACS Catal.
11 (19):12068–12074 (2021) DOI:
10.1021/acscatal.1c02844
1492. Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations
J. Jang, S.-K. Kim, B. Guthrie and W.A. Goddard III
J. Ag. Food. Chem.
69 (41):12250-12261 (2021) DOI:
10.1021/acs.jafc.1c03779
1491. Predicted Structure of Fully Activated Tas1R3/1R3′ Homodimer Bound to G Protein and Natural Sugars: Structural Insights into G Protein Activation by a Class C Sweet Taste Homodimer with Natural Sugars
A. Mafi, S.-K. Kim, K.C. Chou, B. Güthrie and W.A. Goddard III
J. Am. Chem. Soc.
143 (40):16824–16838 (2021)
1490. Interfacial Interactions in a Model Composite Material: Insights into α → β Phase Transition of the Magnetite Reinforced Poly(Vinylidene Fluoride) Systems by All-Atom Molecular Dynamics Simulation
M. Sahihi, A. Jaramillo-Botero, W.A. Goddard III and F. Bedoui
J. Phys. Chem. C
125 (39):21635–21644 (2021) DOI:
10.1021/acs.jpcc.1c05894
1489. Structures and Agonist Binding Sites of Bitter Taste Receptor TAS2R5 Complexed with Gi Protein and Validated against Experiment
M.Y. Yang, S.-K. Kim, D. Kim, S.B. Liggett and W.A. Goddard III
J. Phys. Chem. Lett.
12 (38):9293–9300 (2021) DOI:
10.1021/acs.jpclett.1c02162
1488. Entropic Stabilization of Water at Graphitic Interfaces
T.A. Pascal and W.A. Goddard III
J. Phys. Chem. Lett.
12 (37):9162–9168 (2021) DOI:
10.1021/acs.jpclett.1c02609
1487. Immobilization of “Capping Arene” Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
C. Liu, A.M. Geer, C. Webber, C.B. Musgrave, S. Gu, G. Johnson, D.A. Dickie, S. Chabbra, A. Schnegg, H. Zhou, C.-J. Sun, S. Hwang, W.A. Goddard III, S. Zhang and T.B. Gunnoe
ACS Catal.
11 (24):15068–15082 (2021) DOI:
10.1021/acscatal.1c04617
1486. Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon
K. Akbari Roshan, M. Khajeh Talkhoncheh, J.E. Mueller, W.A. Goddard and A.C.T. van Duin
J. Phys. Chem. C
125 (35):19455–19466 (2021) DOI:
10.1021/acs.jpcc.1c04178
1485. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E. Epifanovsky, A.T.B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A.F. White, M.P. Coons, A.L. Dempwolff, Z. Gan, D. Hait, P.R. Horn, L.D. Jacobson, I. Kaliman, J. Kussmann, A.W. Lange, K.U. Lao, D.S. Levine, J. Liu, S.C. McKenzie, A.I. Krylov, et al.
J. Chem. Phys.
155 (8):Art. No. 084801 (2021) DOI:
10.1063/5.0055522
1484. Rhodium and Iridium Complexes Bearing “Capping Arene” Ligands: Synthesis and Characterization
S. Gu, C.B. Musgrave, Z.M. Gehman, K. Zhang, D.A. Dickie, W.A. Goddard and T.B. Gunnoe
Organometallics
40 (16):2808–2825 (2021) DOI:
10.1021/acs.organomet.1c00250
1483. Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics
M.D. Hossain, Q. Zhang, T. Cheng, W.A. Goddard III and Z. Luo
Carbon
183 940–947 (2021) DOI:
10.1016/j.carbon.2021.07.080
1482. Identifying the Imperative Role of Metal–Olefin Interactions in Catalytic C–O Reductive Elimination from Nickel(II)
T.D. Lohrey, A.Q. Cusumano, W.A. Goddard and B.M. Stoltz
ACS Catal.
11 (16):10208–10222 (2021) DOI:
10.1021/acscatal.1c02790
1481. Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
A.M. Geer, C. Liu, C.B. Musgrave, C. Webber, G. Johnson, H. Zhou, C.-J. Sun, D.A. Dickie, W.A. Goddard, S. Zhang and T.B. Gunnoe
Small Science
1 (11):Art. No. 2100037 (2021) DOI:
10.1002/smsc.202100037
1480. The G protein-first activation mechanism of opioid receptors by Gi protein and agonists
A. Mafi, S.-K. Kim and W.A. Goddard
QRB Discovery
2 (2021):e9 (2021) DOI:
10.1017/qrd.2021.7
1479. Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods
Y. Wang, J. Qian, Z. Fang, M.R. Kunz, G. Yablonsky, A. Fortunelli, W.A. Goddard III III and R.R. Fushimi
J. Am. Chem. Soc.
143 (29):10998–11006 (2021) DOI:
10.1021/jacs.1c03158
1478. Identification and characterization of an atypical Gαs-biased β₂AR agonist that fails to evoke airway smooth muscle cell tachyphylaxis
D. Kim, A. Tokmakova, L.K. Lujan, H.R. Strzelinski, N. Kim, M.N. Beidokhti, M.A. Giulianotti, A. Mafi, J.-A.A. Woo, S.S. An, W.A. Goddard and S.B. Liggett
Proc. Natl. Acad. Sci. U.S.A.
118 (49):Art. No. e2026668118 (2021) DOI:
10.1073/pnas.2026668118
1477. Shear induced deformation twinning evolution in thermoelectric InSb
Z. Lu, B. Huang, G. Li, X. Zhang, Q. An, B. Duan, P. Zhai, Q. Zhang and W.A. Goddard III III
npj Comput Mater
7 Art. No. 111 (2021) DOI:
10.1038/s41524-021-00581-x
1476. Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface Additive
A.K. Buckley, T. Cheng, M.H. Oh, G.M. Su, J. Garrison, S.W. Utan, C. Zhu, F.D. Toste, W.A. Goddard III and F.M. Toma
ACS Catal.
11 (15):9034-9042 (2021) DOI:
10.1021/acscatal.1c00830
1475. Predictions of Chemical Shifts for Reactive Intermediates in CO₂ Reduction under Operando Conditions
H. Yang, F. Ribeiro Negreiros, Q. Sun, M. Xie, L. Sementa, M. Stener, Y. Ye, A. Fortunelli, W.A. Goddard III and T. Cheng
ACS Appl. Mater. Interfaces
13 (27):31554–31560 (2021) DOI:
10.1021/acsami.1c02909
1474. Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets
A.Y. Gu, C. Musgrave, W.A. Goddard, M.R. Hoffmann and A.J. Colussi
Environ. Sci. Technol.
55 (21):14370-14377 (2021) (2021) DOI:
10.1021/acs.est.1c01962
1473. 3D percolation modeling for predicting the thermal conductivity of graphene-polymer composites
A. Aryanfar, S. Medlej, A. Tarhini, S.R. Damadi, A.R. Tehrani B. and W.A. Goddard III
Comput. Mater. Sci.
197 Art. No. 110650 (2021) DOI:
10.1016/j.commatsci.2021.110650
1472. Sulfur-doped graphene anchoring of ultrafine Au25 nanoclusters for electrocatalysis
M. Li, B. Zhang, T. Cheng, S. Yu, S. Louisia, C. Chen, S. Chen, S. Cestellos-Blanco, W.A. Goddard III and P. Yang
Nano Res.
14 (10):3509-3513 (2021) DOI:
10.1007/s12274-021-3561-2
1471. Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor
B. Huang, G. Li, B. Duan, P. Zhai and W.A. Goddard III
Scr. Mater.
202 Art. No. 114016 (2021) DOI:
10.1016/j.scriptamat.2021.114016
1470. Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite
F. Bedoui, A. Jaramillo-Botero, T.A. Pascal and W.A. Goddard III
Mech. Mater.
159 103903 (2021) DOI:
10.1016/j.mechmat.2021.103903
1469. Electrocatalytic Water Oxidation by a Trinuclear Copper(II) Complex
A.M. Geer, C. Musgrave, C. Webber, R.J. Nielsen, B.A. McKeown, C. Liu, P.P.M. Schleker, P. Jakes, X. Jia, D.A. Dickie, J. Granwehr, S. Zhang, C.W. Machan, W.A. Goddard III and T.B. Gunnoe
ACS Catal.
11 (12):7223-7240 (2021) DOI:
10.1021/acscatal.1c01395
1468. Morphometry of Dendritic Materials in Rechargeable Batteries
A. Aryanfar, S. Medlej and W.A. Goddard III
J. Power Sources
481 Art. No. 228914 (2021) DOI:
10.1016/j.jpowsour.2020.228914
1467. Predicted Operando Polymerization at Lithium Anode via Boron Insertion
Y. Liu, P. Yu, Q. Sun, Y. Wu, M. Xie, H. Yang, T. Cheng and W.A. Goddard III
ACS Energy Lett.
6 (6):2320-2327 (2021) DOI:
10.1021/acsenergylett.1c00907
1466. CO2 reduction on pure Cu produces only H2 after subsurface O is depleted: Theory and experiment
G. Liu, M. Lee, S. Kwon, G. Zeng, J. Eichhorn, A.K. Buckley, F.D. Toste, W.A. Goddard III and F.M. Toma
Proc. Natl. Acad. Sci. U.S.A.
118 (23):Art. No. e2012649118 (2021) DOI:
10.1073/pnas.2012649118
1465. Predicted structure of fully activated human bitter taste receptor TAS2R4 complexed with G protein and agonists
M.Y. Yang, A. Mafi, S.-K. Kim, W.A. Goddard III and B. Guthrie
QRB Discovery
2 Art. No. E3 (2021) DOI:
10.1017/qrd.2021.1
1464. DNA-RNA
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1325–1330.
1463. GPCR and Other Proteins: Predictions of Structures and Ligand Binding
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1297–1324.
1462. Polymers: Dendrimers-Network-Electrolye-NLO
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1283–1295.
1461. Electrocatalytic CO₂ Reduction
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1265–1279.
1460. Electrocatalytic Water Splitting (H2O → H2+½ O2)
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1257–1264.
1459. Fuel Cells Electrocatalysis with QM and FF
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1249–1256.
1458. Mechanisms for Heterogeneous Catalysis
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1235–1248.
1457. Mechanisms for Homogeneous Catalysis
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1219–1233.
1456. Superconductors: Cuprate High Tc and BEDT-TTF Organic Superconductors
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1203–1215.
1455. Energetic Materials
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1193–1201.
1454. MOFs, COFs, and ZIFs Plus H2 and CH4 Storage
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1187–1192.
1453. Thermoelectrics
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1183–1186.
1452. Batteries
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1177–1181.
1451. Solar Cells
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1173–1176.
1450. Mechanically Bonded Materials (Stoddart)
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1163–1171.
1449. Ceramics–Boron Carbide-Ferroelectrics
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1153–1161.
1448. Metals
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1141–1151.
1447. Nanotechnology
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springr, Cham, 2021, pp.1127–1140.
1446. Surface Science
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1119–1125.
1445. Solvation Methods and Applications
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1109–1115.
1444. Extracting Reaction Kinetics for Complex Reaction Systems
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1097–1108.
1443. Free Energy and Entropy from MD
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1089–1095.
1442. Force Fields for Reactive Dynamics (ReaxFF, RexPoN)
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1079–1087.
1441. Charges and Polarization Without QM
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1073–1077.
1440. Classical Force Fields and Methods of Molecular Dynamics
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1063–1072.
1439. Electron Dynamics and Electron Transfer
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1055–1062.
1438. Ab Initio Pseudopotentials (Extending Ab Initio QM Throughout the Periodic Table)
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1049–1053.
1437. Methods for GVB and Extended Wavefunctions and for DFT
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.1033–1048.
1436. GVB Interpretations of Bonding and Reactions
W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.993–1032.
1435. Structural Variation and Odorant Binding for Olfactory Receptors Selected from the Six Major Subclasses of the OR Phylogenetic Tree
M. Malinska, S.-K. Kim, W.A. Goddard III and M. Ashok
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.855–925.
1434. Atomic and Molecular Unit Energy Conversion Catalysis of Carbon Dioxides in Value-Added Chemical Fuels
K.M. Choi, H.M. Jeong, H. Kim, W.A. Goddard III and J.K. Kang
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.743–766.
1433. Damage-Free Atomic-Scale Etching and Surface Enhancements by Electron-Enhanced Reactions: Results and Simulations
S.J. Anz, D.I. Margolese, S.F. Sando, H.P. Gillis and W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.603–627.
1432. Rapid Screening of Chemical Sensing Materials Using Molecular Modeling Tools for the JPL Electronic Nose
A.V. Shevade, M.L. Homer and W.A. Goddard III
In:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; Springer Series in Materials Science, No. 284; (S. Shankar, R. Muller, T. Dunning and G.H. Chen), Springer, Cham, 2021, pp.315–328.
1431. Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli.
W.A. Goddard III.
Catal. Today
363 3-9 60(2020) DOI:
10.1016/j.cattod.2019.07.061
1430. Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics
M. Zheng, A. Jaramillo-Botero, X.-H. Ju and W.A. Goddard III
Phys. Chem. Chem. Phys.
23 (18):10909–10918 (2021) DOI:
10.1039/d0cp05767c
1429. Double Exchange Induced in situ Conductivity in Nickel Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution
B. Tian, H. Shin, S. Liu, M. Fei, Z. Mu, C. Liu, Y. Pan, Y. Sun, W.A. Goddard III and M. Ding
Angew. Chem. Int. Ed.
60 (30):16448-16456 (2021) DOI:
10.1002/anie.202101906
1428. Mechanistic Studies of Styrene Production from Benzene and Ethylene Using [(η2-C₂H₄)₂Rh(μ-OAc)]₂ as Catalyst Precursor: Identification of a Bis-RhI Mono-CuII Complex As the Catalyst
C.B. Musgrave, W. Zhu, N. Coutard, J.F. Ellena, D.A. Dickie, T.B. Gunnoe and W.A. Goddard III
ACS Catal.
11 (9):5688–5702 (2021) DOI:
10.1021/acscatal.1c01203
1427. Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces
S.I. Johnson, J.D. Blakemore, B.S. Brunschwig, N.S. Lewis, H.B. Gray, W.A. Goddard III and P. Persson
Phys. Chem. Chem. Phys.
23 (16):9921–9929 (2021) DOI:
10.1039/d1cp00545f
1426. Pathway of in situ polymerization of 1,3-dioxolane in LiP₆ electrolyte on Li metal anode
M. Xie, Y. Wu, Y. Liu, P.P. Yu, R. Jia, W.A. Goddard III and T. Cheng
Mater. Today Energy
21 Art. No. 100730 (2021) DOI:
10.1016/j.mtener.2021.100730
1425. On interplay of surface tension and inertial stabilization mechanisms in the stable and unstable interface dynamics with the interfacial mass flux
D.V. Ilyin, W.A. Goddard III, I.I. Abarzhi and S.I. Abarzhi
Phys. Scr.
96 (8):Art. No. 084001 (2021) DOI:
10.1088/1402-4896/abf57e
1424. Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation
A. Aryanfar, Y. Ghamlouche and W.A. Goddard III
J. Chem. Phys.
154 (19):Art. No. 194702 (2021) DOI:
10.1063/5.0042226
1423. Functionalization of RhIII–Me Bonds: Use of “Capping Arene” Ligands to Facilitate Me–X Reductive Elimination
S. Gu, J. Chen, C.B. Musgrave, Z.M. Gehman, L.G. Habgood, X. Jia, D.A. Dickie, W.A. Goddard III and T.B. Gunnoe
Organometallics
40 (12):1889-1906 (2021) DOI:
10.1021/acs.organomet.1c00223
1422. Stabilizing Highly Active Ru Sites by Suppressing Lattice Oxygen Participation in Acidic Water Oxidation
Y. Wen, P. Chen, L. Wang, S. Li, Z. Wang, J. Abed, X. Mao, Y. Min, C.T. Dinh, P. De Luna, R. Huang, L. Zhang, L. Wang, L. Wang, R.J. Nielsen, H. Li, T. Zhuang, C. Ke, O. Voznyy, Y. Hu, Y. Li, W.A. Goddard III, B. Zhang, H. Peng and E.H. Sargent
J. Am. Chem. Soc.
143 (17):6482–6490 (2021) DOI:
10.1021/jacs.1c00384
1421. Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation
G.H. Gu, J. Lim, C. Wan, T. Cheng, H. Pu, S. Kim, J. Noh, C. Choi, J. Kim, W.A. Goddard III, X. Duan and Y. Jung
J. Am. Chem. Soc.
143 (14):5355–5363 (2021) DOI:
10.1021/jacs.0c11261
1420. Diverse Phases of Carbonaceous Materials from Stochastic Simulations
S. Monti, G. Barcaro, W.A. Goddard III and A. Fortunelli
ACS Nano
15 (4):6369–6385 (2021) DOI:
10.1021/acsnano.0c08029
1419. Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method
Y. Liu, Q. Sun, P. Yu, Y. Wu, L. Xu, H. Yang, M. Xie, T. Cheng and W.A. Goddard III
J. Phys. Chem. Lett.
12 (11):2922–2929 (2021) DOI:
10.1021/acs.jpclett.1c00279
1418. Self-assembly mechanism of PEG-b-PCL and PEG-b-PBO-b-PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling
M.S. Sadeghi, M.R. Moghbeli and W.A. Goddard III
J. Polym. Sci.
59 (7):614–626 (2021) DOI:
10.1002/pol.20200864
1417. Selective CO₂ Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface
J. Wang, T. Cheng, A.Q. Fenwick, T.N. Baroud, A. Rosas-Hernández, J.H. Ko, Q. Gan, W.A. Goddard III and R.H. Grubbs
J. Am. Chem. Soc.
143 (7):2857–2865 (2021) DOI:
10.1021/jacs.0c12478
1416. First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals
W. Kaiser, M. Carignano, A.A. Alothman, E. Mosconi, A. Kachmar, W.A. Goddard III and F. De Angelis
J. Phys. Chem. Lett.
12 (49):11886–11893 (2021) DOI:
10.1021/acs.jpclett.1c03428
1415. Hedgehog proteins create a dynamic cholesterol interface
A. Mafi, R. Purohit, E. Vielmas, A.R. Lauinger, B. Lam, Y.-S. Cheng, T. Zhang, Y. Huang, S.-K. Kim, W.A. Goddard III and A.E. Ondrus
PLoS ONE
16 (2):Art. No. e0246814 (2021) DOI:
10.1371/journal.pone.0246814
1414. Selective Activation of Propane Using Intermediates Generated during Water Oxidation
H. Zhang, C. Li, Q. Lu, M.-J. Cheng and W.A. Goddard III
J. Am. Chem. Soc.
143 (10):3967–3974 (2021) DOI:
10.1021/jacs.1c00377
1413. Fracture toughness of thermoelectric materials
G. Li, Q. An, B. Duan, L. Borgsmiller, M. Al Malki, M. Agne, U. Aydemir, P. Zhai, Q. Zhang, S.I. Morozov, W.A. Goddard III and G.J. Snyder
Mater. Sci. Eng., R
144 Art. No. 100607 (2021) DOI:
10.1016/j.mser.2021.100607
1412. Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems
S.A. Lindley, Q. An, W.A. Goddard III and J.K. Cooper
ACS Nano
15 (4):6276–6288 (2021) DOI:
10.1021/acsnano.0c09804
1411. Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions
J.H. Baricuatro, S. Kwon, Y.-G. Kim, K.D. Cummins, S. Naserifar and W.A. Goddard III
ACS Catal.
11 (5):3173–3181 (2021) DOI:
10.1021/acscatal.0c05564
1410. Reduction of N₂ to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics
C.B. Musgrave, S. Morozov, W.L. Schinski and W.A. Goddard III
J. Phys. Chem. Lett.
12 (6):1696–1701 (2021) DOI:
10.1021/acs.jpclett.0c03467
1409. DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface
Y. Liu, P. Yu, Y. Wu, H. Yang, M. Xie, L. Huai, W.A. Goddard III and T. Cheng
J. Phys. Chem. Lett.
12 (4):1300–1306 (2021) DOI:
10.1021/acs.jpclett.0c03720
1408. The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain
Q. An, W.L. Johnson, K. Samwer, S.L. Corona and W.A. Goddard III
Scr. Mater.
194 Art. No. 113695 (2021) DOI:
10.1016/j.scriptamat.2020.113695
1407. Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-LixVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries
V.B. Iyer and W.A. Goddard III
J. Phys. Chem. C
125 (1):275–282 (2021) DOI:
10.1021/acs.jpcc.0c10156
1406. Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis
Q. An, M. Mcdonald, A. Fortunelli and W.A. Goddard III
ACS Nano
15 (1):1675–1684 (2021) DOI:
10.1021/acsnano.0c09346
1405. Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO₂ nanorod surface
C. Liu, J. Qian, Y. Ye, H. Zhou, C.-J. Sun, C. Sheehan, Z. Zhang, G. Wan, Y.-S. Liu, J. Guo, S. Li, H. Shin, S. Hwang, T.B. Gunnoe, W.A. Goddard III and S. Zhang
Nat. Catal.
4 (1):36–45 (2021) DOI:
10.1038/s41929-020-00550-5
1404. London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers
H. Yang, T. Cheng and W.A. Goddard III
J. Phys. Chem. Lett.
12 (1):73–79 (2021) DOI:
10.1021/acs.jpclett.0c03126
1403. Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts
S. Naserifar, Y. Chen, S. Kwon, H. Xiao and W.A. Goddard III
Matter
4 (1):195–216 (2021) DOI:
10.1016/j.matt.2020.11.010
1402. Sulfated glycans engage the Ang–Tie pathway to regulate vascular development
M.E. Griffin, A.W. Sorum, G.M. Miller, W.A. Goddard III and L.C. Hsieh-Wilson
Nat. Chem. Biol.
17 (2):178-186 (2021) DOI:
10.1038/s41589-020-00657-7
1401. Pulse-Reverse Protocol for Efficient Suppression of Dendritic Micro-structures in Rechargeable Batteries
A. Aryanfar, Y. Ghamlouche and W.A. Goddard III
Electrochim. Acta
367 Art. No. 137469 (2021) DOI:
10.1016/j.electacta.2020.137469
1400. A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries
A. Aryanfar, D.M. Saad and W.A. Goddard III
Comput. Mater. Sci.
187 Art. No. 110059 (2021) DOI:
10.1016/j.commatsci.2020.110059
1399. Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain
B. Huang, G. Li, B. Duan, W. Li, P. Zhai and W.A. Goddard III
ACS Appl. Mater. Interfaces
13 (48):57629–57637 (2021) DOI:
10.1021/acsami.1c18583
2020
1398. Preface to “Advances in Heterogeneous Catalysis and Electrocatalysis Including New Insights from Surface Science and Quantum Mechanics, Published in Honor of Professor Robert K. Grasselli, Irsee VIII Symposium Kloster Irsee, Germany 23-26 May 2019 (Irsee VIII)”
W.A. Goddard III, D.J. Buttrey and A.F. Volpe
Top. Catal.
63 (19-20):1645-1646 (2020) DOI:
10.1007/s11244-020-01399-5
1397. New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis
W.A. Goddard III
Top. Catal.
63 (19-20):1658-1666 (2020) DOI:
10.1007/s11244-020-01369-x
1396. Compressed Intermetallic PdCu for Enhanced Electrocatalysis
M.M. Flores Espinosa, T. Cheng, M. Xu, L. Abatemarco, C. Choi, X. Pan, W.A. Goddard III, Z. Zhao and Y. Huang
ACS Energy Lett.
5 (12):3672-3680 (2020) DOI:
10.1021/acsenergylett.0c01959
1395. Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface
J. Fuller, A. Fortunelli, W.A. Goddard III and Q. An
Chem. Mater.
32 (23):9914-9924 (2020) DOI:
10.1021/acs.chemmater.0c02701
1394. Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward–Hoffmann Rules, Aromaticity, and Electron Flow
A.Q. Cusumano, W.A. Goddard and B.M. Stoltz
J. Am. Chem. Soc.
142 (45):19033–19039 (2020) DOI:
10.1021/jacs.0c09575
1393. Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells
Z. Zhao, M.D. Hossain, C. Xu, Z. Lu, Y.-S. Liu, S.-H. Hsieh, I. Lee, W. Gao, J. Yang, B.V. Merinov, W. Xue, Z. Liu, J. Zhou, Z. Luo, X. Pan, F. Zaera, J. Guo, X. Duan, W.A. Goddard III and Y. Huang
Matter
3 (5):1774–1790 (2020) DOI:
10.1016/j.matt.2020.09.025
1392. A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles
M.S. Sadeghi, M.R. Moghbeli and W.A. Goddard III
Phys. Chem. Chem. Phys.
22 (41):24028–24040 (2020) DOI:
10.1039/d0cp04364h
1391. Highly active and stable stepped Cu surface for enhanced electrochemical CO₂ reduction to C₂H₄
C. Choi, S. Kwon, T. Cheng, M. Xu, P. Tieu, C. Lee, J. Cai, H.M. Lee, X. Pan, X. Duan, W.A. Goddard III and Y. Huang
Nat. Catal.
3 (10):804–812 (2020) DOI:
10.1038/s41929-020-00504-x
1390. Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities
D.V. Ilyin, W.A. Goddard III and S.I. Abarzhi
Phys. Fluids
32 (8):Art. No. 082105 (2020) DOI:
10.1063/5.0013165
1389. Oxygen induced promotion of electrochemical reduction of CO₂ via co-electrolysis
M. He, C. Li, H. Zhang, X. Chang, J.G. Chen, W.A. Goddard III, M. Cheng, B. Xu and Q. Lu
Nat. Commun.
11 Art. No. 3844 (2020) DOI:
10.1038/s41467-020-17690-8
1388. Highly Selective Electrocatalytic Reduction of CO₂ into Methane on Cu–Bi Nanoalloys
Z. Wang, Q. Yuan, J. Shan, Z. Jiang, P. Xu, Y. Hu, J. Zhou, L. Wu, Z. Niu, J. Sun, T. Cheng and W.A. Goddard III
J. Phys. Chem. Lett.
11 (17):7261–7266 (2020) DOI:
10.1021/acs.jpclett.0c01261
1387. Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes
A.M. Gaffney, Q. An, W.A. Goddard III, W. Diao and M.V. Glazoff
Top. Catal.
63 (19-20):1667-1681 (2020) DOI:
10.1007/s11244-020-01327-7
1386. Development and optimization of logic gated small interfering RNAs for operation inside mammalian cells
S.-P. Han, L. Scherer, A.M. Salvador-Garicano, M. Gethers, M.B. Haj-Salah, R. Mancusi, S. Sagar, R. Hu, J. DeRogatis, Y.-H. Kuo, G. Marcucci, S. Das, J. Rossi and W.A. Goddard III
Mol. Ther.
28 (4):112 (2020) DOI:
https://doi.org/10.1016/j.ymthe.2020.04.019
1385. Photochemically deposited Ir-doped NiCo oxyhydroxide nanosheets provide highly efficient stable electrocatalysts for the oxygen evolution reaction.
L. Huang; H. Shin; W.A. Goddard III & J. Wang.
Nano Energy
75 Art. No. 104885 (2020) DOI:
10.1016/j.nanoen.2020.104885
1384. Formation of Two Glass Phases in Binary Cu-Ag Liquid.
Q. An; W.L. Johnson; K. Samwer; S.L. Corona & W.A. Goddard.
Acta Mater.
195 274–281 (2020) DOI:
10.1016/j.actamat.2020.05.060
1383. Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp3)–C(sp3) Cross-Coupling.
A.Q. Cusumano; B.M. Stoltz & W.A. Goddard III.
J. Am. Chem. Soc.
142 (32):13917-13933 (2020) DOI:
10.1021/jacs.0c06243
1382. Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor.
A. Mafi; S.-K. Kim & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
117 (28):16346–16355 (2020) DOI:
10.1073/pnas.1918264117
1381. Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation.
Y. Ye; J. Qian; H. Yang; H. Su; K.-J. Lee; A. Etxebarria; T. Cheng; H. Xiao; J. Yano; W.A. Goddard III & E.J. Crumlin.
ACS Appl. Mater. Interfaces
12 (22):25374–25382 (2020) DOI:
10.1021/acsami.0c02057
1380. Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane.
Y. Wu; M. Frasconi; W.-G. Liu; R.M. Young; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
J. Am. Chem. Soc.
142 (27):11835-11846 (2020) DOI:
10.1021/jacs.0c03701
1379. Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes.
S. Gu; R.J. Nielsen; K.H. Taylor; G.C. Fortman; J. Chen; D.A. Dickie; W.A. Goddard III & T.B. Gunnoe.
Organometallics
39 (10):1917–1933 (2020) DOI:
10.1021/acs.organomet.0c00122
1378. Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than Pt.
Y. Chen; T. Cheng & W.A. Goddard III.
J. Am. Chem. Soc.
142 (19):8625–8632 (2020) DOI:
10.1021/jacs.9b13218
1377. Enhancing the detonation properties of liquid nitromethane by adding nitro-rich molecule nitryl cyanide.
D. Guo; S.V. Zybin; W.A. Goddard III & Q. An.
J. Phys. Chem. C
124 (18):9787–9794 (2020) DOI:
10.1021/acs.jpcc.0c02010
1376. Reaction mechanism and kinetics for CO₂ reduction on nickel single atom catalysts from quantum mechanics.
M.D. Hossain; Y. Huang; T.H. Yu; W.A. Goddard III & Z. Luo.
Nat. Commun.
11 Art. No. 2256 (2020) DOI:
10.1038/s41467-020-16119-6
1375. Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures.
Q. An; M. Mcdonald; A. Fortunelli & W.A. Goddard III.
J. Am. Chem. Soc.
142 (18):8223–8232 (2020) DOI:
10.1021/jacs.9b13996
1374. Highly stable organic bisradicals protected by mechanical bonds.
K. Cai; H. Mao; W.-G. Liu; Y. Qiu; Y. Shi; L. Zhang; D. Shen; H. Chen; Y. Jiao; H. Wu; Z. Liu; Y. Feng; C.L. Stern; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
J. Am. Chem. Soc.
142 (15):7190–7197 (2020) DOI:
10.1021/jacs.0c01989
1373. Effects of Surface Roughness on the Electrochemical Reduction of CO₂ over Cu.
K. Jiang; Y. Huang; G. Zeng; F.M. Toma; W.A. Goddard III & A.T. Bell.
ACS Energy Lett.
5 (4):1206–1214 (2020) DOI:
10.1021/acsenergylett.0c00482
1372. Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating 1 to 3 Metals, with Application to CO₂ Reduction Electrocatalysis for the 2 Metal Case.
S. Chen; H. Yuan; S.I. Morozov; L. Ge; L. Li; L. Xu & W.A. Goddard III.
J. Phys. Chem. Lett.
11 (7):2541–2549 (2020) DOI:
10.1021/acs.jpclett.0c00642
1371. The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist.
A. Mafi; S.-K. Kim & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
117 (11):5836–5843 (2020) DOI:
10.1073/pnas.1910006117
1370. Permeation of CO₂ and N₂ through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions.
M. Soniat; M. Tesfaye; A. Mafi; D.J. Brooks; N.D. Humphrey; L.-C. Weng; B. Merinov; W.A. Goddard III; A.Z. Weber & F.A. Houle.
J. Polym. Sci.
58 (9):1207–1228 (2020) DOI:
10.1002/pol.20200053
1369. Synergetic evolution of sacrificial bonds and strain-induced defects facilitating large deformation of Bi₂Te₃ semiconductor.
B. Huang; G. Li; B. Duan; P. Zhai & W.A. Goddard III.
ACS Appl. Energy Mater.
3 (3):3042–3048 (2020) DOI:
10.1021/acsaem.0c00149
1368. Group vibrational mode assignments as a broadly applicable tool for characterizing ionomer membrane structure as a function of degree of hydration.
N. Loupe; K. Abu-Hakmeh; S. Gao; L. Gonzalez; M. Ingargiola; K. Mathiowetz; R. Cruse; J. Doan; A. Schide; I. Salas; N. Dimakis; S.S. Jang; W.A. Goddard III & E.S. Smotkin.
Chem. Mater.
32 (5):1828-1843 (2020) DOI:
10.1021/acs.chemmater.9b04037
1367. Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations.
B.V. Merinov; S. Naserifar; S.V. Zybin; S. Morozov; W.A. Goddard III; J. Lee; J.H. Lee; H.E. Han; Y.C. Choi & S.H. Kim.
J. Chem. Phys.
152 (3):Art. No. 031101 (2020) DOI:
10.1063/1.5132566
1366. First order phase transition in liquid Ag to the heterogeneous G-phase.
Q. An; W.L. Johnson; K. Samwer; S.L. Corona & W.A. Goddard III.
J. Phys. Chem. Lett.
11 (3):632-645 (2020) DOI:
10.1021/acs.jpclett.9b03699
1365. Structural failure of layered thermoelectric In4Se3-δ semiconductors is dominated by shear slippage.
M. Huang; G. Li; Q. An; P. Zhai & W.A. Goddard III.
Acta Mater.
187:84-90 (2020) DOI:
10.1016/j.actamat.2020.01.045
1364. Predicted optimal bifunctional electrocatalysts for the hydrogen evolution reaction and the oxygen evolution reaction using chalcogenide heterostructures based on machine learning analysis of in silico quantum mechanics based high throughput screening.
L. Ge; H. Yuan; Y. Min; L. Li; S. Chen; L. Xu & W.A. Goddard III.
J. Phys. Chem. Lett.
11 (3):869-876 (2020) DOI:
10.1021/acs.jpclett.9b03875
1363. Mechanism of deformation and failure of In₄Se₃ based thermoelectric materials.
W. Deng; G. Li; X. Zhang; S.I. Morozov; W.A. Goddard III & P. Zhai.
ACS Appl. Energy Mater.
3 (1):1054-1062 (2020) DOI:
10.1021/acsaem.9b02103
1362. Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study.
G. Li; Q. An; U. Aydemir; S.I. Morozov; B. Duan; P. Zhai; Q. Zhang & W.A. Goddard III.
Journal of Materiomics
6 (1):24–32 (2020) DOI:
10.1016/j.jmat.2019.11.002
1361. Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics.
N. Humphrey; R. Rodriguez; G. Arias; E. Thai; E. Muro; B.V. Merinov; W.A. Goddard III & T.H. Yu.
J. Catal.
381 295–307 (2020) DOI:
10.1016/j.jcat.2019.10.022
1360. Chapter 22. Nanotwinning and Directed Alloying to Enhance the Strength and Ductility of Superhard Materials
Y. Shen, Q. An, X. Yang and W.A. Goddard III
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1359. Electronic structural origin of the catalytic activity trend of transition metals for electrochemical nitrogen reduction.
B.C. Yeo; J. Kong; D. Kim; W.A. Goddard III; H.S. Park & S.S. Han.
J. Phys. Chem. C
123 (51):31026-31031 (2019) DOI:
10.1021/acs.jpcc.9b08729
1358. Catalytic non-redox carbon dioxide fixation in cyclic carbonates.
S. Subramanian; J. Oppenheim; D. Kim; T.S. Nguyen; W.M.H. Silo; B. Kim; W.A. Goddard III & C.T. Yavuz.
Chem
5 (12):3232–3242 (2019) DOI:
10.1016/j.chempr.2019.10.009
1357. Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems.
S. Naserifar; J.J. Oppenheim; H. Yang; T. Zhou; S. Zybin; M. Rizk & W.A. Goddard III.
J. Chem. Phys.
151 (15):Art. No. 154111 (2019) DOI:
10.1063/1.5113811
1356. Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries.
A. Aryanfar; M.R. Hoffmann & W.A. Goddard III.
Phys. Rev. E
100 (4):Art. No. 042801 (2019) DOI:
10.1103/PhysRevE.100.042801
1355. Anomalies in supercooled water at ~230 K arise from a 1D polymer to 2D network topological transformation.
S. Naserifar & W.A. Goddard III.
J. Phys. Chem. Lett.
10 (20):6267-6273 (2019) DOI:
10.1021/acs.jpclett.9b02443
1354. Design of a One-Dimensional Stacked Spin Peierls System with Room Temperature Switching from QM Predictions.
H. Yang; T. Cheng; W.A. Goddard III & X. Ren.
J. Phys. Chem. Lett.
10 (21):6432-6437 (2019) DOI:
10.1021/acs.jpclett.9b02219
1353. Ligand-modified boron-doped diamond surface: DFT insights into the electronic properties of biofunctionalization.
B. Dec; M. Sobaszek; A. Jaramillo-Botero; W.A. Goddard III & R. Bogdanowicz.
Materials
12 (18):Art. No. 2910 (2019) DOI:
10.3390/ma12182910
1352. Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds.
S. Naserifar & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
116 (41):20257-20258 (2019) DOI:
10.1073/pnas.1913076116
1351. Interfaces and mixing: Nonequilibrium transport across the scales.
S.I. Abarzhi & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
116 (37):18171–18174 (2019) DOI:
10.1073/pnas.1818855116
1350. CO coupling chemistry of a terminal Mo carbide: Sequential addition of proton, hydride, and CO releases ethenone.
J.A. Buss; G.A. Bailey; J. Oppenheim; D.G. VanderVelde; W.A. Goddard III & T. Agapie.
J. Am. Chem. Soc.
141 (39):15465-15718 (2019) DOI:
10.1021/jacs.9b07743
1349. Formation of carbon–nitrogen bonds in carbon monoxide electrolysis.
M. Jouny; J.-J. Lv; T. Cheng; B.H. Ko; J.-J. Zhu; W.A. Goddard III & F. Jiao.
Nat. Chem.
11 846–851 (2019) DOI:
10.1038/s41557-019-0312-z
1348. Interface structure in Li-metal/[Pyr14)][TFSI]-ionic liquid system from ab initio molecular dynamics simulations.
B.V. Merinov; S.V. Zybin; S. Naserifar; S. Morozov; J. Oppenheim; W.A. Goddard III; J. Lee; J.H. Lee; H.E. Han; Y.C. Choi & S.H. Kim.
J. Phys. Chem. Lett.
10 (16):4577–4586 (2019) DOI:
10.1021/acs.jpclett.9b01515
1347. Discovery of novel biased opioid receptor ligands through structure‐based pharmacophore virtual screening and experiment.
P. Jeong; S.-K. Kim; Q. Li; S. Oh; S. Son; G. Chen; H. Tan; S. Kim; J.-H. Park; K.D. Park; Y.O. Kim; M.H. Yoon; Y.-C. Kim & W.A. Goddard III.
ChemMedChem
14 (20):1783-1794 (2019) DOI:
10.1002/cmdc.201900418
1346. Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes.
E.R. Fadel; F. Faglioni; G. Samsonidze; N. Molinari; B.V. Merinov; W.A. Goddard III; J.C. Grossman; J.P. Mailoa & B. Kozinsky.
Nat. Commun.
10 Art. No. 3360 (2019) DOI:
10.1038/s41467-019-11317-3
1345. Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane.
H. Zhang; X. Chang; J.G. Chen; W.A. Goddard III; B. Xu; M.-J. Cheng & Q. Lu.
Nat. Commun.
10 Art. No. 3340 (2019) DOI:
10.1038/s41467-019-11292-9
1344. Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics.
L.-Y. Chen; T.-C. Kuo; Z.-S. Hong; M.-J. Cheng & W.A. Goddard III.
Phys. Chem. Chem. Phys.
21 (32):17605–17612 (2019) DOI:
10.1039/C9CP03187A
1343. Transport of hot carriers in plasmonic nanostructures.
A.S. Jermyn; G. Tagliabue; H.A. Atwater; W.A. Goddard III; P. Narang & R. Sundararaman.
Phys. Rev. Mater.
3 (7):Art. No. 075201 (2019) DOI:
10.1103/PhysRevMaterials.3.075201
1342. Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from QM-Based Hierarchical High Throughput Catalyst Screening.
M. Mcdonald; J. Fuller; A. Fortunelli; W.A. Goddard III & Q. An.
J. Phys. Chem. C
123 (28):17375-17383 (2019) DOI:
10.1021/acs.jpcc.9b04386
1341. Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations.
Y. Chen; Y. Huang; T. Cheng & W.A. Goddard III.
J. Am. Chem. Soc.
141 (29):11651-11657 (2019) DOI:
10.1021/jacs.9b04956
1340. DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process.
R. Fu; R.J. Nielsen; N.S. Liebov; W.A. Goddard III; T.B. Gunnoe & J.T. Groves.
J. Phys. Chem. C
123 (25):15375-15876 (2019) DOI:
10.1021/acs.jpcc.9b04239
1339. Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis.
M. Li; K. Duanmu; C. Wan; T. Cheng; L. Zhang; S. Dai; W. Chen; Z. Zhao; P. Li; H. Fei; Y. Zhu; R. Yu; J. Luo; K. Zang; Z. Lin; M. Ding; J. Huang; H. Sun; J. Guo; X. Pan; W.A. Goddard III; P. Sautet; Y. Huang & X. Duan.
Nat. Catal.
2 (6):495–503 (2019) DOI:
10.1038/s41929-019-0279-6
1338. Stability and flow fields structure for interfacial dynamics with interfacial mass flux.
D.V. Ilyin; Y. Fukumoto; S.I. Anisimov; W.A. Goddard III & S.I. Abarzhi.
ArXiv (2019) DOI:
arXiv:1901.04575
1337. Constriction Percolation Model for Coupled Diffusion-Reaction Corrosion of Zirconium in PWR.
A. Aryanfar; W.A. Goddard III & J. Marian.
Corros. Sci.
158 (2019) DOI:
10.1016/j.corsci.2019.06.013
1336. Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface.
J. Fuller; A. Fortunelli; W.A. Goddard III & Q. An.
Phys. Chem. Chem. Phys.
21 (21):11444–11454 (2019) DOI:
10.1039/c9cp01611b
1335. Electrocatalysis at Organic–Metal Interfaces: Identification of Structure–Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces.
A.K. Buckley; M. Lee; T. Cheng; R.V. Kazantsev; D.M. Larson; W.A. Goddard III; F.D. Toste & F.M. Toma.
J. Am. Chem. Soc.
141 (18):7355–7364 (2019) DOI:
10.1021/jacs.8b13655
1334. Spatially selective reversible charge carrier density tuning in WS2 monolayers via photochlorination.
I. Demeridou; I. Paradisanos; Y. Liu; N. Pliatsikas; P.A. Patsalas; S. Germanis; N.T. Pelekanos; W.A. Goddard III; G. Kioseoglou & E. Stratakis.
2D Mater.
6 (1):Art. No. 015003 (2019) DOI:
10.1088/2053-1583/aae45c
1333. Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper.
Y. Ye; H. Yang; J. Qian; H. Su; K.-J. Lee; T. Cheng; H. Xiao; J. Yano; W.A. Goddard & E.J. Crumlin.
Nat. Commun.
10 (1):Art. No. 1875 (2019) DOI:
10.1038/s41467-019-09846-y
1332. Effectively increased efficiency for electroreduction of carbon monoxide using supported polycrystalline copper powder electrocatalysts.
J. Li; K. Chang; H. Zhang; M. He; W.A. Goddard III; J.G. Chen; M.-J. Cheng & Q. Lu.
ACS Catal.
9 (6):4709-4718 (2019) DOI:
10.1021/acscatal.9b00099
1331. Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors.
H. Wang; S.I. Morozov; W.A. Goddard III & Q. An.
Phys. Rev. B
99 Art. No. 161202 (2019) DOI:
10.1103/physrevb.99.161202
1330. Initial steps in forming the electrode electrolyte interface: H2O adsorption and complex formation on the Ag(111) surface from combining Quantum Mechanics calculations and X-ray Photoelectron Spectroscopy.
J. Qian; Y. Ye; H. Yang; J. Yano; E.J. Crumlin & W.A. Goddard III.
J. Am. Chem. Soc.
141 (17):6946-6954 (2019) DOI:
10.1021/jacs.8b13672
1329. Initial decomposition of HMX energetic material from quantum molecular dynamics and the molecular structure transition of β- to δ-HMX.
C.-C. Ye; Q. An; W.-Q. Zhang & W.A. Goddard III.
J. Phys. Chem. C
123 (14):9231-9236 (2019) DOI:
10.1021/acs.jpcc.9b01169
1328. Growth and Isolation of Large Area Boron-Doped Nanocrystalline Diamond Sheets: A Route toward Diamond-on-Graphene Heterojunction.
R. Bogdanowicz; M. Ficek; M. Sobaszek; A. Nosek; Ł. Gołuński; J. Karczewski; A. Jaramillo-Botero; W.A. Goddard III; M. Bockrath & T. Ossowski.
Adv. Funct. Mater.
29 Art. No. 1805242 (2019) DOI:
10.1002/adfm.201805242
1327. Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics.
T. Cheng; A. Fortunelli & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
116 (16):7718-7722 (2019) DOI:
10.1073/pnas.1821709116
1326. Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning.
G. Li; J. He; Q. An; S.I. Morozov; S. Hao; P. Zhai; Q. Zhang; W.A. Goddard III & G.J. Snyder.
Acta Materialia
169 9-14 (2019) DOI:
10.1016/j.actamat.2019.02.041
1325. First principles predicting enhanced ductility of boride carbide through magnesium microalloying.
B. Tang; Y. He; W.A. Goddard III & Q. An.
Journal of the American Ceramic Society
102 (9): 5514-5523 (2019) DOI:
10.1111/jace.16383
1324. Effects of Lewis acidic metal ions (M) on oxygen-atom transfer reactivity of heterometallic Mn3Mo4 cubane and Fe3Mo(OH) and Mn3Mo(OH) clusters.
D. Lionetti; S. Suseno; E.Y. Tsui; L. Lu; T.A. Stich; K.M. Carsch; R.J. Nielsen; W.A. Goddard III; R.D. Britt & T. Agapie.
Inorg. Chem.
58 (4):2336–2345 (2019) DOI:
10.1021/acs.inorgchem.8b02701
1323. Shear driven formation of nano-diamonds at sub-gigapascals and 300 K.
Y. Gao; Y. Ma; Q. An; V. Levitas; Y. Zhang; B. Feng; J. Chaudhuri & W.A. Goddard III.
Carbon
146 364–368 (2019) DOI:
10.1016/j.carbon.2019.02.012
1322. Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface.
J. Qian; A. Fortunelli & W.A. Goddard III.
Journal of Catalysis
370 364–371 (2019) DOI:
10.1016/j.jcat.2019.01.001
1321. Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes.
M. Paeth; S.B. Tyndall; L.-Y. Chen; J.-C. Hong; W.P. Carson; X. Liu; X. Sun; J. Liu; K. Yang; E.M. Hale; D.L. Tierney; B. Liu; Z. Cao; M.-J. Cheng; W.A. Goddard III & W. Liu.
J. Am. Chem. Soc.
141 (7):3153–3159 (2019) DOI:
10.1021/jacs.8b12632
1320. Stability of an accelerated hydrodynamic discontinuity.
D.V. Ilyin; W.A. Goddard; S.I. Anisimov & S.I. Abarzhi.
EPL
125 (1):14002 (2019) DOI:
10.1209/0295-5075/125/14002
1319. The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface.
A. Gallo; A.S.F. Farinha; M. Dinis; A.-H. Emwas; A. Santana; R.J. Nielsen; W.A. Goddard & H. Mishra.
Chem. Sci.
10 (9):2566–2577 (2019) DOI:
10.1039/C8SC05538F
1318. The PX motif of DNA binds specifically to Escherichia coli DNA polymerase I.
X. Gao; M. Gethers; S. Han; W.A. Goddard III; R. Sha; R.P. Cunningham & N.C. Seeman.
Biochemistry
58 (6):575–581 (2019) DOI:
10.1021/acs.biochem.8b01148
1317. A highly active star decahedron Cu nanocatalyst for hydrocarbon production at low overpotentials.
C. Choi; T. Cheng; M. Flores Espinosa; H. Fei; X. Duan; W.A. Goddard & Y. Huang.
Adv. Mater.
31 (6):Art. No. 1805405 (2019) DOI:
10.1002/adma.201805405
1316. Liquid water is a dynamic polydisperse branched polymer.
S. Naserifar and W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
116 (6):1998-2003 (2019) DOI:
10.1073/pnas.1817383116
1315. Density functional theory based neural network force fields from energy decompositions.
Y. Huang; J. Kang; W.A. Goddard III & L.-W. Wang.
Phys. Rev. B
99 Art. No. 064103 (2019) DOI:
10.1103/physrevb.99.064103
1314. Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields.
S.I. Abarzhi; D.V. Ilyin; W.A. Goddard III & S.I. Anisimov.
Proc. Natl. Acad. Sci. U.S.A.
116 (37):18218-18226 (2019) DOI:
10.1073/pnas.1714500115
1313. First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition.
D.V. Ilyin; W.A. Goddard III; J.J. Oppenheim & T. Cheng.
Proc. Natl. Acad. Sci. U.S.A.
116 (37):18202-18208 (2019) DOI:
10.1073/pnas.1701383115
1312. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces.
T. Cheng; A. Jaramillo-Botero; Q. An; D.V. Ilyin; S. Naserifar & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
116 (37):18193-18201 (2019) DOI:
10.1073/pnas.1800035115
1311. Discrete dimers of redox-active and fluorescent perylene diimide-based rigid isosceles triangles in the solid state.
S.K.M. Nalluri; J. Zhou; T. Cheng; Z. Liu; M.T. Nguyen; T. Chen; H.A. Patel; M.D. Krzyaniak; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
J. Am. Chem. Soc.
141 (3):1290–1303 (2019) DOI:
10.1021/jacs.8b11201
1310. Scalable reactive molecular dynamics simulations for computational synthesis
Y. Li, K. Nomura, J. Insley, V. Morozov, K. Kumaran, N. Romero, W.A. Goddard III, R. Kalia, A. Nakano and P. Vashishta
Comput. Sci. Eng.
21 (5):64–75 (2019) DOI:
10.1109/MCSE.2018.110150043
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1309. Catalytic synthesis of superlinear alkenyl arenes using a Rh(I) catalyst supported by a “capping arene” ligand: Access to aerobic catalysis.
J. Chen; R.J. Nielsen; W.A. Goddard III; B.A. McKeown; D.A. Dickie & T.B. Gunnoe.
J. Am. Chem. Soc.
140 (49):17007–17018 (2018) DOI:
10.1021/jacs.8b07728
1308. Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning.
Y. Huang; Y. Chen; T. Cheng; L.-W. Wang & W.A. Goddard III.
ACS Energy Letters
3 (12):2983–2988 (2018)
1307. QM-mechanism-based hierarchical high-throughput in silico screening catalyst design for ammonia synthesis.
Q. An; Y. Shen; A. Fortunelli & W.A. Goddard III.
J. Am. Chem. Soc.
140 (50):17702–17710 (2018) DOI:
10.1021/jacs.8b10499
1306. Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials.
K. Liu; S. Tiwari; C. Sheng; A. Krishnamoorthy; S. Hong; P. Rajak; R.K. Kalia; A. Nakano; K. Nomura; P. Vashishta; M. Kunaseth; S. Naserifar; W.A. Goddard III; Y. Luo; N.A. Romero & F. Shimojo.
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1305. The quantum mechanics-based polarizable force field for water simulations.
S. Naserifar & W.A. Goddard III.
J. Chem. Phys.
149 (17):174502 (2018) DOI:
10.1063/1.5042658
1304. Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance.
F. Faglioni; B. Merinov; W.A. Goddard & B. Kozinsky.
Phys. Chem. Chem. Phys.
20 (41):26098–26104 (2018) DOI:
10.1039/C8CP05440A
1303. Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage.
Y. Shi; K. Cai; H. Xiao; Z. Liu; J. Zhou; D. Shen; Y. Qiu; Q. Guo; C. Stern; M.R. Wasielewski; F. Diederich; W.A. Goddard III & J.F. Stoddart.
J. Am. Chem. Soc.
140 (42):13835–13842 (2018) DOI:
10.1021/jacs.8b08555
1302. Theoretical pulse charge for the optimal inhibition of growing dendrites.
A. Aryanfar; D.J. Brooks & W.A. Goddard III.
MRS Adv.
3 (22):1201–1207 (2018) DOI:
10.1557/adv.2018.97
1301. Grain boundary sliding and amorphization are responsible for the reverse Hall-Petch relation in superhard nanocrystalline boron carbide.
D. Guo; S. Song; R. Luo; W.A. Goddard III; M. Chen; K.M. Reddy & Q. An.
Phys. Rev. Lett.
121 (14):Art. No. 145504 (2018) DOI:
10.1103/PhysRevLett.121.145504
1300. The neighboring component effect in a tristable [2]rotaxane.
Y. Wang; T. Cheng; J. Sun; Z. Liu; M. Frasconi; W.A. Goddard III & J.F. Stoddart.
J. Am. Chem. Soc.
10 (2):13827–1383 (2018) DOI:
10.1021/jacs.8b08519
1299. Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning.
G. Li; Q. An; S.I. Morozov; B. Duan; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Scr. Mater.
157 90–94 (2018) DOI:
10.1016/j.scriptamat.2018.08.002
1298. Atomistic description of ionic diffusion in PEO-LiTFSI: Effect of temperature, molecular weight, and ionic concentration.
D.J. Brooks; B.V. Merinov; W.A. Goddard III; B. Kozinsky & J. Mailoa.
Macromolecules
51 (21):8987–8995 (2018) DOI:
10.1021/acs.macromol.8b01753
1297. Locating Si atoms in Si-doped boron carbide: a route to understand amorphization mitigation mechanism.
A.U. Khan; A.M. Etzold; X. Yang; V. Domnich; K.Y. Xie; C. Hwang; K.D. Behler; M. Chen; Q. An; J. Lasalvia; K.J. Hemker; W.A. Goddard III & R.A. Haber.
Acta Mater.
157 106–113 (2018) DOI:
10.1016/j.actamat.2018.07.021
1296. Free energy landscape of sodium solvation into graphite.
A. Kachmar & W.A. Goddard III.
J. Phys. Chem. C
122 (35):20064–20072 (2018) DOI:
10.1021/acs.jpcc.8b04782
1295. Ductile deformation mechanism in semiconductor α-Ag2S.
G. Li; Q. An; S.I. Morozov; B. Duan; W.A. Goddard III; Q. Zhang; P. Zhai & G.J. Snyder.
Npj Comput. Mater.
4 (1):44 (2018) DOI:
10.1038/s41524-018-0100-0
1294. The polarizable charge equilibration model for transition-metal elements.
S. Kwon; S. Naserifar; H.M. Lee & W.A. Goddard III.
J. Phys. Chem. A
122 (48):9350–9358 (2018) DOI:
10.1021/acs.jpca.8b07290
1293. In silico optimization of organic-inorganic hybrid perovskites for photocatalytic hydrogen evolution reaction in acidic solution.
L. Wang; W.A. Goddard III; T. Cheng; H. Xiao & Y. Li.
J. Phys. Chem. C
122 (36):20918–20922 (2018) DOI:
10.1021/acs.jpcc.8b07380
1292. The reaction mechanism for the hydrogen evolution reaction on the basal plane sulfur vacancy site of MoS2 using grand canonical potential kinetics.
Y. Huang; R.J. Nielsen & W.A. Goddard III.
J. Am. Chem. Soc.
140 (48):16773–16782 (2018) DOI:
10.1021/jacs.8b10016
1291. Electrochemical CO reduction builds solvent water into oxygenate products.
Y. Lum; T. Cheng; W.A. Goddard III & J.W. Ager.
J. Am. Chem. Soc.
140 (30):9337–9340 (2018) DOI:
10.1021/jacs.8b03986
1290. A mixed-valence superstructure assembled from a mixed-valence host-guest complex.
Z. Liu; M. Frasconi; W.-G. Liu; Y. Zhang; S.M. Dyar; D. Shen; A.A. Sarjeant; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
J. Am. Chem. Soc.
140 (30):9387–9391 (2018) DOI:
10.1021/jacs.8b05322
1289. Isolation of a structural mechanism for uncoupling t cell receptor signaling from peptide-mhc binding.
L.V. Sibener; R.A. Fernandes; E.M. Kolawole; C.B. Carbone; F. Liu; D. McAffee; M.E. Birnbaum; X. Yang; L.F. Su; W. Yu; S. Dong; M.H. Gee; K.M. Jude; M.M. Davis; J.T. Groves; W.A. Goddard III; J.R. Heath; B.D. Evavold; R.D. Vale & K.C. Garcia.
Cell
174 (3):672–687 (2018) DOI:
10.1016/j.cell.2018.06.017
1288. Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics.
G. Li; Q. An; S.I. Morozov; B. Duan; P. Zhai; Q. Zhang; W.A. Goddard III & G.J. Snyder.
J. Mater. Chem. A
6 (25):11743–11750 (2018) DOI:
10.1039/C8TA03837F
1287. High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting.
F. Yu; H. Zhou; Y. Huang; J. Sun; F. Qin; J. Bao; W.A. Goddard III; S. Chen & Z. Ren.
Nat. Commun.
9 Art. No. 2551 (2018) DOI:
10.1038/s41467-018-04746-z
1286. Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction.
H. Xiao; H. Shin & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
115 (23):5872–5877 (2018) DOI:
10.1073/pnas.1722034115
1285. Surface ligand promotion of carbon dioxide reduction through stabilizing chemisorbed reactive intermediates.
Z. Wang; L. Wu; K. Sun; T. Chen; Z. Jiang; T. Cheng & W.A. Goddard III.
J. Phys. Chem. Lett.
9 (11):3057–3061 (2018) DOI:
10.1021/acs.jpclett.8b00959
1284. In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni1-xFexOOH) catalysts for oxygen evolution reaction.
H. Shin; H. Xiao & W.A. Goddard III.
J. Am. Chem. Soc.
140 (22):6745–6748 (2018) DOI:
10.1021/jacs.8b02225
1283. Asymmetric twins in boron rich boron carbide.
X. Yang; W.A. Goddard III & Q. An.
Phys. Chem. Chem. Phys.
20 (19):13340–13347 (2018) DOI:
10.1039/c8cp01429a
1282. Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface.
J. Qian; Q. An; A. Fortunelli; R.J. Nielsen & W.A. Goddard III.
J. Am. Chem. Soc.
140 (20):6288–6297 (2018) DOI:
10.1021/jacs.7b13409
1281. Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness.
G. Li; U. Aydemir; S.I. Morozov; S.A. Miller; Q. An; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Acta Materialia
149 341–349 (2018)
1280. Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells.
S.-H. Kwak; S. Shin; J.-H. Lee; J.-K. Shim; M. Kim; S.-D. Lee; A. Lee; J. Bae; J.-H. Park; A. Abdelrahman; C.E. Müller; S.K. Cho; S.-G. Kang; M.A. Bae; J.Y. Yang; H. Ko; W.A. Goddard III & Y.-C. Kim.
European Journal of Medicinal Chemistry
151 462–481 (2018)
1279. Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting.
X. Fan; Y. Liu; S. Chen; J. Shi; J. Wang; A. Fan; W. Zan; S. Li; W.A. Goddard III & X.-M. Zhang.
Nature Communications
9 Art. No. 1809 (2018) DOI:
10.1038/s41467-018-04248-y
1278. Explanation of dramatic pH-dependence of hydrogen binding on noble metal electrode: Greatly weakened water adsorption at high pH.
T. Cheng; L. Wang; B.V. Merinov & W.A. Goddard III.
J. Am. Chem. Soc.
140 (25):7787–7790 (2018) DOI:
10.1021/jacs.8b04006
1277. Oxygen-vacancy abundant ultrafine CO3O4/graphene composites for high-rate supercapacitor electrodes.
S. Yang; Y. Liu; Y. Hao; X. Yang; W.A. Goddard III; X.L. Zhang & B. Cao.
Adv. Sci. (Weinheim, Ger.)
5 (4):Art. No. 1700659 (2018)
1276. Field-effect transistors made from solution-grown two-dimensional tellurene.
Y. Wang; G. Qiu; R. Wang; S. Huang; Q. Wang; Y. Liu; Y. Du; W.A. Goddard III; M.J. Kim; X. Xu; P.D. Ye & W. Wu.
Nat. Electron.
1 (4):228–236 (2018) DOI:
10.1038/s41928-018-0058-4
1275. Mechanism of hydrocarbon functionalization by an iodate/chloride system: the role of ester protection.
N.A. Schwartz; N.C. Boaz; S.E. Kalman; T. Zhuang; J.M. Goldberg; R. Fu; R.J. Nielsen; W.A. Goddard III; J.T. Groves & T.B. Gunnoe.
ACS Catal.
8 (4):3138–3149 (2018)
1274. Ordered three-fold symmetric graphene oxide/buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy.
C. Ladewig; T. Cheng; M.D. Randle; J. Bird; O. Olanipekun; P.A. Dowben; J. Kelber & W.A. Goddard III.
Journal of Materials Chemistry C
6 (15):4225–4233 (2018)
1273. Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics.
T. Zhou; T. Cheng; S.V. Zybin; W.A. Goddard III & F.-L. Huang.
J. Mater. Chem. A
6 (12):5082–5097 (2018)
1272. Monolayer atomic crystal molecular superlattices.
C. Wang; Q. He; U. Halim; Y. Liu; Z. Enbo; Z. Lin; H. Xiao; X. Duan; Z. Feng; R. Cheng; N.O. Weiss; G. Ye; Y.-C. Huang; H. Wu; H.-C. Cheng; I. Shakir; L. Liao; X. Chen; W.A. Goddard III; Y. Huang & X. Duan.
Nature
555 (7695):231–236 (2018)
1271. The Predicted 3D Structure of Human DP Prostaglandin G Protein-Coupled Receptor Bound to CPI Antagonist.
V. Shankar; W.A. Goddard III; S.-K. Kim & R. Abrol.
Journal of Chemical Theory and Computation
14 (3):1624–1642 (2018)
1270. pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics.
I. Kim; T.A. Pascal; S.-J. Park; M. Diallo; W.A. Goddard III & Y. Jung.
Macromolecules
51 (6):2187–2194 (2018) DOI:
10.1021/acs.macromol.7b02573
1269. Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics.
T. Zhou; S.V. Zybin; W.A. Goddard III; T. Cheng; S. Naserifar; A. Jaramillo-Botero & F. Huang.
Physical Chemistry Chemical Physics
20 (6):3953–3969 (2018)
1268. The structure and properties of boron-very-rich boron carbides: B_(12) icosahedra linked through bent cbb chains.
X. Yang; W.A. Goddard III & Q. An.
Journal of Physical Chemistry C
122 (4):2448–2453 (2018)
1267. Shear-induced brittle failure along grain boundaries in boron carbide.
X. Yang; S.P. Coleman; J. Lasalvia; W.A. Goddard III & Q. An.
ACS Applied Materials & Interfaces
10 (5):5072–5080 (2018)
1266. Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites.
L. Wang; H. Xiao; T. Cheng; Y. Li & W.A. Goddard III.
Journal of the American Chemical Society
140 (6):1994–1997 (2018)
1265. Grain boundaries softening thermoelectric oxide BiCuSeO.
G. Li; S. Hao; S.I. Morozov; P. Zhai; Q. Zhang; W.A. Goddard III & G.J. Snyder.
ACS Applied Materials & Interfaces
10 (7):6772–6777 (2018)
1264. The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution.
H. Zhang; W.A. Goddard III; Q. Lu & M.-J. Cheng.
Physical Chemistry Chemical Physics
20 (4):2549–2557 (2018)
1263. Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes.
M. Soniat; M. Tesfaye; D. Brooks; B. Merinov; W.A. Goddard III; A.Z. Weber & F.A. Houle.
Polymer
134 125–142 (2018)
1262. Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements.
J.J. Oppenheim; S. Naserifar & W.A. Goddard III.
Journal of Physical Chemistry A
122 (2):639–645 (2018)
1261. Tellurium: fast electrical and atomic transport along weak interaction direction.
Y. Liu; W. Wu & W.A. Goddard III.
J. Am. Chem. Soc.
140 (2):550–553 (2018) DOI:
10.1021/jacs.7b09964
1260. Molecular Russian dolls
K. Cai, M.C. Lipke, Z. Liu, J. Nelson, T. Cheng, Y. Shi, C. Cheng, D. Shen, J.-M. Han, S. Vemuri, Y. Feng, C.L. Stern, W.A. Goddard III, M.R. Wasielewski and J.F. Stoddart
Nat. Commun.
9 Art. No. 5275 (2018) DOI:
10.1038/s41467-018-07673-1
1259. Analysis of dynamics, stability, and flow fields’ structure of an accelerated hydrodynamic discontinuity with interfacial mass flux by a general matrix method.
D.V. Ilyin; Y. Fukumoto; W.A. Goddard III & S.I. Abarzhi.
Phys. Plasmas
25 (11):Art. No. 112105 (2018) DOI:
10.1063/1.5008648
1258. Quantum Mechanical Calculations of the Degradation in Perfluorinated Membranes Used in Fuel Cells
T.H. Yu, B.V. Merinov and W.A. Goddard III
In:
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2017
1257. Experimental and ab initio ultrafast carrier dynamics in plasmonic nanoparticles.
A.M. Brown; R. Sundararaman; P. Narang; A.M. Schwartzberg; W.A. Goddard III & H.A. Atwater.
Phys. Rev. Lett.
118 (8):Art. No. 087401 (2017) DOI:
PhysRevLett.118.087401
1256. Nanotwins soften boron-rich boron carbide (B13C2).
Q. An & W.A. Goddard III
Applied Physics Letters
110 (11):Art. No. 111902 (2017)
1255. Computational design of a pincer phosphinito vanadium ((OPO)V) propane monoxygenation homogeneous catalyst based on the reduction-coupled oxo activation (ROA) mechanism.
R. Fu; W.A. Goddard III; M.-J. Cheng & R.J. Nielsen.
ACS Catalysis
7 (1):356–364 (2017)
1254. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.
R. Sundararaman; W.A. Goddard III & T.A. Arias.
J. Chem. Phys.
146 (11):Art. No. 114104 (2017) DOI:
10.1063/1.4978411
1253. Size-matched radical multivalency.
M.C. Lipke; T. Cheng; Y. Wu; H. Arslan; H. Xiao; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
139 (11):3986–3998 (2017)
1252. Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists.
S.-K. Kim; Y. Chen; R. Abrol; W.A. Goddard III & B. Guthrie.
Proceedings of the National Academy of Sciences of the United States of America
114 (10):2568–2573 (2017)
1251. Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.
T. Cheng; H. Xiao & W.A. Goddard III.
Proc. Natl. Acad. Sci. U.S.A.
114 (8):1795–1800 (2017) DOI:
10.1073/pnas.1612106114
1250. Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots.
S. Sun; Q. An; W. Wang; L. Zhang; J. Liu & W.A. Goddard III.
Journal of Materials Chemistry A
5 (1):201–209 (2017)
1249. Ordering and dimensional crossovers in metallic glasses and liquids.
D.Z. Chen; Q. An; I.G. William A. & J.R. Greer.
Physical Review B
95 (2):Art. No. 024103 (2017)
1248. Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.
T. Cheng; W.A. Goddard III; Q. An; H. Xiao; B. Merinov & S. Morozov.
Physical Chemistry Chemical Physics
19 (4):2666–2673 (2017) DOI:
10.1039/c6cp08055c
1247. Atomic H-induced Mo2C hybrid as an active and stable bifunctional electrocatalyst.
X. Fan; Y. Liu; Z. Peng; Z. Zhang; H. Zhou; X. Zhang; B.I. Yakobson; W.A. Goddard III; X. Guo; R.H. Hauge & J.M. Tour.
ACS Nano
11 (1):384–394 (2017) DOI:
10.1021/acsnano.6b06089
1246. The reaction mechanism with free energy barriers at constant potentials for the oxygen evolution reaction at the IrO2 (110) surface.
Y. Ping; R.J. Nielsen & W.A. Goddard III.
J. Am. Chem. Soc.
139 (1):149–155 (2017) DOI:
10.1021/jacs.6b07557
1245. Electrophilic RhI catalysts for arene H/D exchange in acidic media: evidence for an electrophilic aromatic substitution mechanism.
M.S. Webster-Gardiner; P.E. Piszel; R. Fu; B.A. McKeown; R.J. Nielsen; W.A. Goddard III & T.B. Gunnoe.
J. Mol. Catal. A: Chem.
426 (Part B):381–388 (2017) DOI:
10.1016/j.molcata.2016.07.045
1244. A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond.
D. Nidzworski; K. Siuzdak; P. Niedzia\lkowski; R. Bogdanowicz; M. Sobaszek; J. Ryl; P. Weiher; M. Sawczak; E. Wnuk; I.G. William A.; A. Jaramillo-Botero & T. Ossowski.
Scientific Reports
7 (1):Art. No. 15707 (2017)
1243. Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods.
S.S. Dong; W.A. Goddard III & R. Abrol.
G Protein-Coupled Receptors Part A, A.K. Shukla, Ed. Academic Press,pp.173–186
1242. Non-conventional fluorescent biogenic and synthetic polymers without aromatic rings.
R. Ye; Y. Liu; H. Zhang; H. Su; Y. Zhang; L. Xu; R. Hu; R.T.K. Kwok; K.S. Wong; J.W.Y. Lam; W.A. Goddard III & B.Z. Tang.
Polymer Chemistry
8 (10):1722–1727 (2017)
1241. Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111).
H. Xiao; T. Cheng & W.A. Goddard III.
Journal of the American Chemical Society
139 (1):130–136 (2017)
1240. Ultrahigh mass activity for carbon dioxide reduction enabled by gold-iron core-shell nanoparticles.
K. Sun; T. Cheng; L. Wu; Y. Hu; J. Zhou; A. MacLennan; Z. Jiang; Y. Gao; W.A. Goddard III & Z. Wang.
Journal of the American Chemical Society
139 (44):15608–15611 (2017)
1239. Micro- and macro- mechanical properties of thermoelectric lead chalcogenides.
G. Li; U. Aydemir; B. Duan; M.T. Agne; H. Wang; M. Wood; Q. Zhang; P. Zhai; W.A. Goddard III & G.J. Snyder.
ACS Applied Materials & Interfaces
9 (46):40488–40496 (2017)
1238. The oxygen reduction reaction on graphene from quantum mechanics: comparing armchair and zigzag carbon edges.
Q. Ly; B.V. Merinov; H. Xiao; I.G. William A. & T.H. Yu.
Journal of Physical Chemistry C
121 (44):24408–24417 (2017)
1237. Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth.
A.R. Griffith; C.J. Rogers; G.M. Miller; R. Abrol; L.C. Hsieh-Wilson & I.G. William A.
Proc. Natl. Acad. Sci. U.S.A.
114 (52):13697–13702 (2017)
1236. The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory.
Y.C. Lam; R.J. Nielsen; W.A. Goddard III & A.K. Dash.
Dalton Transactions
46 (37):12507–12515 (2017)
1235. Layer-by-layer degradation of methylammonium lead tri-iodide perovskite microplates.
Z. Fan; H. Xiao; Y. Wang; Z. Zhao; Z. Lin; H.-C. Cheng; S.-J. Lee; G. Wang; Z. Feng; W.A. Goddard III; Y. Huang & X. Duan.
Joule
1 (3):548–562 (2017)
1234. The dual-phase mechanism for the catalytic conversion of n-butane to maleic anhydride by the vanadyl pyrophosphate heterogeneous catalyst.
W.C. O’Leary; I.G. William A. & M.-J. Cheng.
Journal of Physical Chemistry C
121 (43):24069–24076 (2017)
1233. Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst.
S.I. Johnson; H.B. Gray; J.D. Blakemore & W.A. Goddard III.
Inorganic Chemistry
56 (18):11375–11386 (2017)
1232. Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance.
T. Cheng; H. Xiao & W.A. Goddard III.
Journal of the American Chemical Society
139 (34):11642–11645 (2017)
1231. Superstrengthening Bi2Te3 through Nanotwinning.
G. Li; U. Aydemir; S.I. Morozov; M. Wood; Q. An; P. Zhai; Q. Zhang; I.G. William A. & G.J. Snyder.
Physical Review Letters
119 (8):Art. No. 085501 (2017)
1230. Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications.
O. Olanipekun; C. Ladewig; J.A. Kelber; M.D. Randle; J. Nathawat; C.-P. Kwan; J.P. Bird; P. Chakraborti; P.A. Dowben; T. Cheng & W.A. Goddard III.
Semicond. Sci. Technol.
32 (9):Art. No. 095011 (2017) DOI:
10.1088/1361-6641/aa7c58
1229. Mechanical bond-protected air-stable radicals.
J. Sun; Z. Liu; W.-G. Liu; Y. Wu; Y. Wang; J.C. Barnes; K.R. Hermann; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
Journal of the American Chemical Society
139 (36):12704–12709 (2017)
1228. Mechanical properties of thermoelectric lanthanum telluride from quantum mechanics.
G. Li; U. Aydemir; M. Wood; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
J. Phys. D: Appl. Phys.
50 (27):Art. No. 274002 (2017) DOI:
10.1088/1361-6463/aa7625
1227. Multilayer Two-Dimensional Water Structure Confined in MoS2.
K. Kwac; I. Kim; T.A. Pascal; W.A. Goddard III; H.G. Park & Y. Jung.
Journal of Physical Chemistry C
121 (29):16021–16028 (2017)
1226. Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation.
Q. An & W.A. Goddard III.
Journal of Physical Chemistry C
121 (30):16644–16649 (2017)
1225. Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.
T. Cheng; Y. Huang; H. Xiao & W.A. Goddard III.
Journal of Physical Chemistry Letters
8 (14):3317–3320 (2017)
1224. Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study.
N.P. Khiabani; A. Bahramian; P. Chen; P. Pourafshary; W.A. Goddard III & M.R. Ejtehadi.
Colloids and Surfaces A: Physicochemical and Engineering Aspects
527 70–80 (2017)
1223. Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.
H. Xiao; W.A. Goddard; T. Cheng & Y. Liu.
Proceedings of the National Academy of Sciences of the United States of America
114 (26):6685–6688 (2017)
1222. Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.
M. Favaro; H. Xiao; T. Cheng; W.A. Goddard III; J. Yano & E.J. Crumlin.
Proc. Natl. Acad. Sci. U.S.A.
114 (26):6706–6711 (2017)
1221. Improved Ductility of B12 Icosahedra-Based Superhard Materials Through Icosahedral Slip.
Q. An & W.A. Goddard III.
Journal of Physical Chemistry C
121 (21):11831–11838 (2017)
1220. Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts.
H. Zhou; F. Yu; Y. Liu; J. Sun; Z. Zhu; R. He; J. Bao; W.A. Goddard III; S. Chen & Z. Ren.
Energy and Environmental Science
10 (6):1487–1492 (2017)
1219. Probing the C-O bond-formation step in metalloporphyrin catalyzed C-H oxygenation reactions.
W. Liu; M.-J. Cheng; R.J. Nielsen; W.A. Goddard III & J.T. Groves.
ACS Catalysis
7 (6):4182–4188 (2017)
1218. Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface.
T. Cheng; B.V. Merinov; S.I. Morozov & W.A. Goddard III.
ACS Energy Letters
2017 (2):1454–1459 (2017)
1217. Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds.
G. Li; U. Aydemir; M. Wood; Q. An; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Journal of Materials Chemistry A (19):9050–9059 (2017)
1216. Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3.
G. Li; U. Aydemir; M. Wood; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Chemistry of Materials
29 (9):3999–4007 (2017)
1215. Faster initiating olefin metathesis catalysts from introducing double bonds into cyclopropyl, cyclobutyl and cyclopentyl derivatives of Hoveyda-Grubbs precatalysts.
B. Trzaskowski; W.A. Goddard & K. Grela.
Molecular Catalysis
433 313–320 (2017)
1214. Regulating top-surface multilayer/single-crystal graphene growth by "Gettering" Carbon diffusion at backside of the copper foil.
I.H. Abidi; Y. Liu; J. Pan; A. Tyagi; M. Zhuang; Q. Zhang; A.A. Cagang; L.-T. Weng; P. Sheng; W.A. Goddard III & Z. Luo.
Adv. Funct. Mater.
27 (23):Art. No. 1700121 (2017) DOI:
10.1002/adfm.201700121
1213. Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids.
S. Naserifar; D.J. Brooks; W.A. Goddard III & V. Cvicek.
J. Chem. Phys.
146 (12):Art. No. 124117 (2017) DOI:
10.1063/1.4978891
1212. Ideal strength and deformation mechanism in high-efficiency thermoelectric SnSe.
G. Li; U. Aydemir; M. Wood; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Chemistry of Materials
29 (5):2382–2389 (2017)
1211. An et al. Reply.
Q. An; K.M. Reddy; K.Y. Xie; K.J. Hemker & W.A. Goddard III.
Physical Review Letters
118 (8):Art. No. 089602 (2017)
1210. Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane.
X. Gong; R.M. Young; K.J. Hartlieb; C. Miller; Y. Wu; H. Xiao; P. Li; N. Hafezi; J. Zhou; L. Ma; T. Cheng; W.A. Goddard III; O.K. Farha; J.T. Hupp; M.R. Wasielewski & J.F. Stoddart.
Journal of the American Chemical Society
139 (11):4107–4116 (2017)
2016
1209. Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation.
Y. Cai; J.Y. Huang; H.A. Wu; M.H. Zhu; W.A. Goddard III & S.N. Luo.
Journal of Physical Chemistry Letters
7 (5):806–810 (2016)
1208. Discovery of Fe2P-Type Ti(Zr/Hf)2O6 Photocatalysts toward Water Splitting.
X. Meng; L. Wang; D. Liu; X. Wen; Q. Zhu; W.A. Goddard III & Q. An.
Chemistry of Materials
28 (5):1335–1342 (2016)
1207. Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation.
S. Luo; C. Eisler; T.-H. Wong; H. Xiao; C.-E. Lin; T.-T. Wu; C.-H. Shen; J.-M. Shieh; C.-C. Tsai; C.-W. Liu; H.A. Atwater; W.A. Goddard III; J.-H. Lee & J.R. Greer.
Acta Materialia
106 171–181 (2016)
1206. Quantum mechanical and experimental validation that cyclobis(paraquat-p-phenylene) forms a 1:1 inclusion complex with tetrathiafulvalene.
K.J. Hartlieb; W.-G. Liu; A.C. Fahrenbach; A.K. Blackburn; M. Frasconi; N. Hafezi; S.K. Dey; A.A. Sarjeant; C.L. Stern; W.A. Goddard III & J.F. Stoddart.
Chemistry: A European Journal
22 (8):2736–2745 (2016)
1205. Oligorotaxane radicals under orders.
Y. Wang; M. Frasconi; W.-G. Liu; J. Sun; Y. Wu; M.S. Nassar; Y.Y. Botros; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
ACS Central Science
2 (2):89–98 (2016)
1204. Nonradiative plasmon decay and hot carrier dynamics: Effects of phonons, surfaces, and geometry.
A.M. Brown; R. Sundararaman; P. Narang; W.A. Goddard III & H.A. Atwater.
ACS Nano
10 (1):957–966 (2016) DOI:
10.1021/acsnano.5b06199
1203. First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming.
H.-C. Tsai; S.I. Morozov; T.H. Yu; B.V. Merinov & W.A. Goddard III.
Journal of Physical Chemistry C
120 (1):207–214 (2016)
1202. Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling.
S. Naserifar; S. Zybin; C.-C. Ye & W.A. Goddard III.
J. Mater. Chem. A
4 (4):1264–1276 (2016) DOI:
10.1039/C5TA06426K
1201. Mechanistic explanation of the pH dependence and onset potentials for hydrocarbon products from electrochemical reduction of CO on Cu (111).
H. Xiao; T. Cheng; W.A. Goddard III & R. Sundararaman.
J. Am. Chem. Soc.
138 (2):483–486 (2016) DOI:
10.1021/jacs.5b11390
1200. Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3.
G. Li; Q. An; W.A. Goddard III; R. Hanus; P. Zhai; Q. Zhang & G.J. Snyder.
Acta Materialia
103 775–780 (2016)
1199. Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor.
C.E. Scott; K.H. Ahn; S.T. Graf; W.A. Goddard III; D.A. Kendall & R. Abrol.
Journal of Chemical Information and Modeling
56 (1):201–212 (2016)
1198. Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.
D. Guo; S.V. Zybin; Q. An; W.A. Goddard III & F. Huang.
Phys. Chem. Chem. Phys.
18 (3):2015–2022 (2016) DOI:
10.1039/C5CP04516A
1197. Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material.
J.L. Mendoza-Cortés; Q. An; W.A. Goddard III; C. Ye & S. Zybin.
J. Comput. Chem.
37 (2):163–167 (2016) DOI:
10.1002/jcc.23893
1196. Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes.
Y. Liu; H. Xiao & W.A. Goddard III.
Journal of the American Chemical Society
138 (49):15853–15856 (2016)
1195. Superstrength through Nanotwinning.
Q. An; W.A. Goddard III; K.Y. Xie; G.-D. Sim; K.J. Hemker; T. Munhollon; M.F. Toksoy & R.A. Haber.
Nano Letters
16 (12):7573–7579 (2016)
1194. Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction.
M. Li; Z. Zhao; T. Cheng; A. Fortunelli; C.-Y. Chen; R. Yu; Q. Zhang; L. Gu; B.V. Merinov; Z. Lin; E. Zhu; T. Yu; Q. Jia; J. Guo; L. Zhang; W.A. Goddard III; Y. Huang & X. Duan.
Science
354 (6318):1414–1419 (2016)
1193. Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces.
J. Kelber; J. Jones; B. Beauclair; O. Olanipekun; S. Lightbourne; M. Zhang; B. Pollok; J. Beatty; M.S. Driver; T. Cheng; Y. Liu & W.A. Goddard III.
2016 13th IEEE International Conference on Solid-State and Integrated Circuit Technology (ICSICT), IEEE,pp.470–473
1192. A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells.
H. Pham; H. Hui; S. Morvaridi; J. Cai; S. Zhang; J. Tan; V. Wu; N. Levin; B. Knudsen; W.A. Goddard III; S.J. Pandol & R. Abrol.
Biochemical and Biophysical Research Communications
475 (3):295–300 (2016) DOI:
10.1016/j.bbrc.2016.04.149
1191. Structure and Failure Mechanism of the Thermoelectric CoSb3/TiCoSb Interface.
G. Li; S. Hao; U. Aydemir; M. Wood; W.A. Goddard; P. Zhai; Q. Zhang & G.J. Snyder.
ACS Applied Materials & Interfaces
8 (46):31968–31977 (2016)
1190. Room Temperature Lithium Phases from Density Functional Theory.
F. Faglioni; B.V. Merinov & W.A. Goddard.
Journal of Physical Chemistry C
120 (48):27104–27108 (2016)
1189. Elucidating Challenges of Reactions with Correlated Reactant and Product Binding Energies on an Example of Oxygen Reduction Reaction.
T.H. Yu; R. Torres; B.V. Merinov & W.A. Goddard.
Journal of Molecular Catalysis A: Chemical
423 449–456 (2016)
1188. Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water.
T. Cheng; H. Xiao & W.A. Goddard III.
Journal of the American Chemical Society
138 (42):13802–13805 (2016)
1187. Breaking the icosahedra in boron carbide.
K.Y. Xie; Q. An; T. Sato; A.J. Breen; S.P. Ringer; W.A. Goddard III; J.M. Cairney & K.J. Hemker.
Proceedings of the National Academy of Sciences of the United States of America
113 (43):12012–12016 (2016)
1186. Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering.
G. Li; Q. An; U. Aydemir; W.A. Goddard III; M. Wood; P. Zhai; Q. Zhang & G.J. Snyder.
Journal of Materials Chemistry A
4 (38):14625–14636 (2016)
1185. The Mechanism of Alkane Selective Oxidation by the M1 Phase of MoVNbTe Mixed Metal Oxides: Suggestions for Improved Catalysts.
M.-J. Cheng & W.A. Goddard III.
Topics in Catalysis
59 (17):1506–1517 (2016)
1184. Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems.
P. Narang; R. Sundararaman; A.S. Jermyn; W.A. Goddard III & H.A. Atwater.
Journal of Physical Chemistry C
120 (37):21056–21062 (2016)
1183. Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations.
L. Sementa; O. Andreussi; W.A. Goddard & A. Fortunelli.
Catalysis Science and Technology
2016 (18):6901–6909 (2016)
1182. Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension.
S. Bag; S. Mogurampelly; W.A. Goddard III & P.K. Maiti.
Nanoscale
8 (35):16044–16052 (2016)
1181. Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam.
H. Zhou; F. Yu; Y. Huang; J. Sun; Z. Zhu; R.J. Nielsen; R. He; J. Bao; W.A. Goddard III; S. Chen & Z. Ren.
Nat. Commun.
7 Art. No. 12765 (2016) DOI:
10.1038/ncomms12765
1180. The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves.
Q. An; J. Qian; R.R. Nielsen; L. Sementa; G. Barcaro; F.R. Negreiros; A. Fortunelli & W.A. Goddard III.
Journal of Materials Chemistry A
2016 (31):12036–12045 (2016)
1179. New ground-state crystal structure of elemental boron.
Q. An; K.M. Reddy; K.Y. Xie; K.J. Hemker & W.A. Goddard III.
Phys. Rev. Lett.
117 (8):Art. No. 085501 (2016) DOI:
10.1103/PhysRevLett.117.085501
1178. Sliding-Ring Catenanes.
I.R. Fernando; M. Frasconi; Y. Wu; W.-G. Liu; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
J. Am. Chem. Soc.
138 (32):10214–10225 (2016)
1177. Selectivity for HCO2 over H2 in the Electrochemical Catalytic Reduction of CO2 by (POCOP)IrH2.
S.I. Johnson; R.J. Nielsen & W.A. Goddard III.
ACS Catalysis
6 (10):6362–6371 (2016)
1176. Nucleation of Graphene Layers On Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment.
J. Beatty; T. Cheng; Y. Cao; M.S. Driver; W.A. Goddard III & J.A. Kelber.
Journal of Physical Chemistry Letters
2017 (8):188–192 (2016)
1175. Ab initio phonon coupling and optical response of hot electrons in plasmonic metals.
A.M. Brown; R. Sundararaman; P. Narang; W.A. Goddard III & H.A. Atwater.
Phys. Rev. B
94 (7):Art. No. 075120 (2016) DOI:
10.1103/PhysRevB.94.075120
1174. Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands.
S.-K. Kim & W.A. Goddard III.
Applied Case Studies and Solutions in Molecular Docking-Based Drug Design, S. Dastmalchi, M. Hamzeh-Mivehroud and B. Sokouti, Ed. Medical Information Science Reference,pp.158–185
1173. Nanotwinned Boron Suboxide (B6O): New Ground State of B6O.
Q. An; K.M. Reddy; H. Dong; M.-W. Chen; A.R. Oganov & W.A. Goddard III.
Nano Letters
16 (7):4236–4242 (2016)
1172. Influence of constitution and charge on radical pairing interactions in tris-radical tricationic complexes.
C. Cheng; T. Cheng; H. Xiao; M.D. Krzyaniak; Y. Wang; P.R. McGonigal; M. Frasconi; J.C. Barnes; A.C. Fahrenbach; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
138 (26):8288–8300 (2016)
1171. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions.
J.T. Fuller; S. Butler; D. Devarajan; A. Jacobs; B.G. Hashiguchi; M.M. Konnick; W.A. Goddard III; J.M. Gonzales; R.A. Periana & D.H. Ess.
ACS Catalysis
6 (7):4312–4322 (2016)
1170. Homology modeling and molecular docking studies of Drosophila and Aedes sex peptide receptors.
J. Kim; S.-K. Kim; J.-H. Lee; Y.-J. Kim; W.A. Goddard III & Y.-C. Kim.
Journal of Molecular Graphics and Modelling
66 115–122 (2016)
1169. How the toughness in metallic glasses depends on topological and chemical heterogeneity.
Q. An; K. Samwer; M.D. Demetriou; M.C. Floyd; D.O. Duggins; W.L. Johnson & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
113 (26):7053–7058 (2016)
1168. Transition-Metal-Mediated Nucleophilic Aromatic Substitution with Acids.
M.E. O'Reilly; S.I. Johnson; R.J. Nielsen; W.A. Goddard III & T.B. Gunnoe.
Organometallics
35 (12):2053–2056 (2016)
1167. Conformational and thermodynamic landscape of GPCR activation from theory and computation.
S.S. Dong; W.A. Goddard III & R. Abrol.
Biophysical Journal
110 (12):2618–2629 (2016)
1166. Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature.
X. Wen; S. Wang; J.G. Duman; J.F. Arifin; V. Juwita; W.A. Goddard III; A. Rios; F. Liu; S.-K. Kim; R. Abrol; A.L. DeVries & L.M. Henling.
Proceedings of the National Academy of Sciences of the United States of America
113 (24):6683–6688 (2016)
1165. Proton-hydride tautomerism in hydrogen evolution catalysis.
L.M. Aguirre Quintana; S.I. Johnson; S.L. Corona; W. Villatoro; W.A. Goddard III; M.K. Takase; D.G. VanderVelde; J.R. Winkler; H.B. Gray & J.D. Blakemore.
Proceedings of the National Academy of Sciences of the United States of America
113 (23):6409–6414 (2016)
1164. Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite.
S. Jiang; Y. Fang; R. Li; H. Xiao; J. Crowley; C. Wang; T.J. White; W.A. Goddard III; Z. Wang; T. Baikie & J. Fang.
Angewandte Chemie International Edition
55 (22):6540–6544 (2016)
1163. Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects.
Y. Liu; H. Xiao & W.A. Goddard III.
Nano Letters
16 (5):3335–3340 (2016)
1162. Resolution of the Band Gap Prediction Problem for Materials Design.
J.M. Crowley; J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters
2016 (7):1198–1203 (2016)
1161. Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications.
V. Cvicek; W.A. Goddard III & R. Abrol.
PLoS Comput. Biol.
12 (3):Art. No. e1004805 (2016) DOI:
10.1371/journal.pcbi.1004805
1160. p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings.
G. Li; S. Bajaj; U. Aydemir; S. Hao; H. Xiao; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Chemistry of Materials
28 (7):2172–2179 (2016)
1159. Nucleation of amorphous shear bands at nanotwins in boron suboxide.
Q. An; K.M. Reddy; J. Qian; K.J. Hemker; M.-W. Chen & W.A. Goddard III.
Nat. Commun.
7 (3):Art. No. 11001 (2016) DOI:
10.1038/ncomms11001
1158. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals.
Y. Liu; B.V. Merinov & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
113 (14):3735–3739 (2016)
2015
1157. Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents.
D. Munz; M. Webster-Gardiner; R. Fu; T. Strassner; W.A. Goddard III & T.B. Gunnoe.
ACS Catalysis
5 (2):769–775 (2015)
1156. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.
Y. Shao; Z. Gan; E. Epifanovsky; A.T.B. Gilbert; M. Wormit; J. Kussmann; A.W. Lange; A. Behn; J. Deng; X. Feng; D. Ghosh; M. Goldey; P.R. Horn; L.D. Jacobson; I. Kaliman; R.Z. Khaliullin; T. Ku?; A. Landau; J. Liu; E.I. Proynov; Y.M. Rhee; M. Head-Gordon; et al.
Molecular Physics
113 (2):184–215 (2015)
1155. Unexpected discovery of low-cost maricite NaFePO4 as a high-performance electrode for Na-ion batteries.
J. Kim; D.-H. Seo; H. Kim; I. Park; J.-K. Yoo; S.-K. Jung; Y.-U. Park; W.A. Goddard III & K. Kang.
Energy and Environmental Science
8 (2):540–545 (2015)
1154. Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility.
J. Wessel; R. Abrol; W.A. Goddard III & A. Kirkpatrick.
Nat. Commun.
6 (1):Art. No. 5897 (2015) DOI:
10.1038/ncomms6897
1153. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5'-bis(tetrazole)-,1'-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations.
Q. An; T. Cheng; W.A. Goddard III & S.V. Zybin.
Journal of Physical Chemistry C
119 (4):2196–2207 (2015)
1152. First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+U and Hybrid Functional Method.
T. Eom; H.-K. Lim; W.A. Goddard III & H. Kim.
Journal of Physical Chemistry C
119 (1):556–562 (2015)
1151. Ultraviolet surface plasmon-mediated low temperature hydrazine decomposition.
S. Peng; M.T. Sheldon; W.-G. Liu; A. Jaramillo-Botero; W.A. Goddard III & H.A. Atwater.
Appl. Phys. Lett.
106 (2):Art. No. 023102 (2015) DOI:
10.1063/1.4905593
1150. Folding of Oligoviologens Induced by Radical-Radical Interactions.
Y. Wang; M. Frasconi; W.-G. Liu; Z. Liu; A.A. Sarjeant; M.S. Nassar; Y.Y. Botros; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
137 (2):876–885 (2015)
1149. DFT Study of Oxygen Reduction Reaction on Os/Pt Core-Shell Catalysts Validated by Electrochemical Experiment.
H.-C. Tsai; Y.-C. Hsieh; T.H. Yu; Y.-J. Lee; Y.-H. Wu; B.V. Merinov; P.-W. Wu; S.-Y. Chen; R.R. Adzic & W.A. Goddard III.
ACS Catalysis
5 (3):1568–1580 (2015)
1148. Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization.
R. Fu; M.E. O'Reilly; R.J. Nielsen; W.A. Goddard III & T.B. Gunnoe.
Chemistry: A European Journal
21 (3):1286–1293 (2015)
1147. Engineering the Composition and Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic Hydrogen Evolution.
Y. Li; Y. Yu; R.J. Nielsen; W.A. Goddard III; Y. Li & L. Cao.
ACS Catalysis
5 (1):448–455 (2015)
1146. Arene C-H activation using Rh(I) catalysts supported by bidentate nitrogen chelates.
M.S. Webster-Gardiner; R. Fu; G.C. Fortman; R.J. Nielsen; T.B. Gunnoe & W.A. Goddard III.
Catalysis Science and Technology
5 (1):96–100 (2015)
1145. Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material.
C.-C. Ye; Q. An; W.A. Goddard III; T. Cheng; W.-G. Liu; S.V. Zybin & X.-H. Ju.
Journal of Materials Chemistry A
3 (5):1972–1978 (2015)
1144. Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates.
S. Pudar & W.A. Goddard III.
Journal of Physical Chemistry C
119 (49):27370–27381 (2015)
1143. Holey Graphene as a Weed Barrier for Molecules.
M.L. Gethers; J.C. Thomas; S. Jiang; N.O. Weiss; X. Duan; W.A. Goddard & P.S. Weiss.
ACS Nano
9 (11):10909–10915 (2015)
1142. Solvation effects on the band edge positions of photocatalysts from first principles.
Y. Ping; R. Sundararaman & W.A. Goddard III.
Physical Chemistry Chemical Physics
17 (45):30499–30509 (2015)
1141. Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.
T. Cheng; H. Xiao & W.A. Goddard III.
Journal of Physical Chemistry Letters
6 (23):4767–4773 (2015)
1140. Computational predictions of corroles as a class of HSP90 inhibitors.
R.D. Teo; S.S. Dong; Z. Gross; H.B. Gray & W.A. Goddard III.
Molecular BioSystems
11 (11):2907–2914 (2015)
1139. Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry.
C.H. Sohn; J. Gao; D.A. Thomas; T.-Y. Kim; W.A. Goddard III & J.L. Beauchamp.
Chemical Science
6 (8):4550–4560 (2015)
1138. The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts.
A. Fortunelli; W.A. Goddard III; L. Sementa; G. Barcaro; F.R. Negreiros & A. Jaramillo-Botero.
Chemical Science
6 (7):3915–3925 (2015)
1137. Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials.
C.-C. Ye; Q. An; T. Cheng; S. Zybin; S. Naserifar; X.-H. Ju & W.A. Goddard III.
Journal of Materials Chemistry A
3 (22):12044–12050 (2015)
1136. Phase stability in nanoscale material systems: extension from bulk phase diagrams.
S. Bajaj; M.G. Haverty; R. Arroyave; W.A. Goddard III & S. Shankar.
Nanoscale
7 (21):9868–9877 (2015)
1135. Non-adiabatic dynamics modeling framework for materials in extreme conditions.
H. Xiao; A. Jaramillo-Botero; P.L. Theofanis & W.A. Goddard III.
Mechanics of Materials
90 243–252 (2015)
1134. Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide.
B. Tang; Q. An & W.A. Goddard III.
Journal of Physical Chemistry C
119 (43):24649–24656 (2015)
1133. Annealing kinetics of electrodeposited lithium dendrites.
A. Aryanfar; T. Cheng; A.J. Colussi; B.V. Merinov; W.A. Goddard III & M.R. Hoffmann.
J. Chem. Phys.
143 (13):Art. No. 134701 (2015) DOI:
10.1063/1.4930014
1132. Fractal atomic-level percolation in metallic glasses.
D.Z. Chen; C.Y. Shi; Q. An; Q. Zeng; W.L. Mao; W.A. Goddard III & J.R. Greer.
Science
349 (6254):1306–1310 (2015)
1131. Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3.
G. Li; Q. An; W. Li; W.A. Goddard III; P. Zhai; Q. Zhang & G.J. Snyder.
Chemistry of Materials
27 (18):6329–6336 (2015)
1130. Accurate Ab Initio Quantum Mechanics Simulations of Bi2Se3 and Bi2Te3 Topological Insulator Surfaces.
J.M. Crowley; J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters
2015 (6):3792–3796 (2015)
1129. G Protein-Coupled Odorant Receptors: from sequence to structure.
C. de March; S.-K. Kim; S. Antonczak; W.A. Goddard III & J. Golebiowski.
Protein Science
24 (9):1543–1548 (2015)
1128. Atomistic origin of brittle failure of boron carbide from large-scale reactive dynamics simulations: suggestions toward improved ductility.
Q. An & W.A. Goddard III.
Phys. Rev. Lett.
115 (10):Art. No. 105501 (2015) DOI:
10.1103/PhysRevLett.115.105501
1127. Oxygen-Evolving Complex of Photosystem II: Insights from Computation and Synthetic Models.
J.S. Kanady; J.L. Mendoza-Cortés; W.A. Goddard III & T. Agapie.
Metalloproteins: Theory, Calculations, and Experiments, A.E. Cho and W.A. Goddard III, Ed. CRC Press,pp.165–203
1126. Redox Control of the Binding Modes of an Organic Receptor.
M. Frasconi; I.R. Fernando; Y. Wu; Z. Liu; W.-G. Liu; S.M. Dyar; G. Barin; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
137 (34):11057–11068 (2015)
1125. Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life.
H.M. Jeong; K.M. Choi; T. Cheng; D.K. Lee; R. Zhou; I.W. Ock; D.J. Milliron; W.A. Goddard III & J.K. Kang.
Proceedings of the National Academy of Sciences of the United States of America
112 (26):7914–7919 (2015)
1124. Activation and Oxidation of Mesitylene C-H Bonds by (Phebox)Iridium(III) Complexes.
M. Zhou; S.I. Johnson; Y. Gao; T.J. Emge; R.J. Nielsen; W.A. Goddard III & A.S. Goldman.
Organometallics
34 (12):2879–2888 (2015)
1123. Structural basis for bitter taste receptor activation and its potential role in targeting diabetes.
R. Abrol; J. Tan; H. Hui; W.A. Goddard III & S.J. Pandol.
Functional Foods in Health and Disease
5 (3):117–125 (2015)
1122. Ab initio study of intrinsic point defects in PbTe: an insight into phase stability.
S. Bajaj; G.S. Pomrehn; J.W. Doak; W. Gierlotka; H.-J. Wu; S.-W. Chen; C. Wolverton; W.A. Goddard III & G.J. Snyder.
Acta Materialia
92 72–80 (2015)
1121. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2.
Y. Huang; R.J. Nielsen; W.A. Goddard III & M.P. Soriaga.
Journal of the American Chemical Society
137 (20):6692–6698 (2015)
1120. In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane.
M.-J. Cheng & W.A. Goddard III.
Journal of the American Chemical Society
137 (41):13224–13227 (2015)
1119. Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface.
K. Jeon; N. Lee; S. Bae; W.A. Goddard III; H. Kim & W. Lee.
Journal of Physical Chemistry A
119 (22):5714–5722 (2015)
1118. Atomic-Level Understanding of “Asymmetric Twins” in Boron Carbide.
K.Y. Xie; Q. An; M.F. Toksoy; J.W. McCauley; R.A. Haber; W.A. Goddard III & K.J. Hemker.
Phys. Rev. Lett.
115 (17):Art. No. 175501 (2015) DOI:
10.1103/PhysRevLett.115.175501
1117. Thermal relaxation of lithium dendrites.
A. Aryanfar; D.J. Brooks; A.J. Colussi; B.V. Merinov; W.A. Goddard III & M.R. Hoffmann.
Physical Chemistry Chemical Physics
17 (12):8000–8005 (2015)
1116. First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films.
S. Naserifar; W.A. Goddard III; T.T. Tsotsis & M. Sahimi.
J. Chem. Phys.
142 (17):Art. No. 174703 (2015) DOI:
10.1063/1.4919797
1115. Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure.
Q. An & W.A. Goddard III.
Chemistry of Materials
27 (8):2855–2860 (2015)
1114. Electronic Structure of IrO2: The Role of the Metal d Orbitals.
Y. Ping; G. Galli & W.A. Goddard III.
Journal of Physical Chemistry C
119 (21):11570–11577 (2015)
1113. Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier.
Y. Ping; W.A. Goddard III & G.A. Galli.
Journal of the American Chemical Society
137 (16):5264–5267 (2015)
1112. A Mn Bipyrimidine Catalyst Predicted To Reduce CO2 at Lower Overpotential.
Y.C. Lam; R.J. Nielsen; H.B. Gray & W.A. Goddard III.
ACS Catalysis
5 (4):2521–2528 (2015)
1111. The Predicted Ensemble of Low-Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists.
S.S. Dong; R. Abrol & W.A. Goddard III.
ChemMedChem
10 (4):650–661 (2015)
1110. Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties.
A. Fortunelli; W.A. Goddard III; L. Sementa & G. Barcaro.
Nanoscale
7 (10):4514–4521 (2015)
1109. Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists.
Q. Li; S.-K. Kim; W.A. Goddard III; G. Chen & H. Tan.
Journal of Chemical Information and Modeling
55 (3):614–627 (2015)
1108. The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model.
R. Sundararaman & W.A. Goddard III.
J. Chem. Phys.
142 (6):Art. No. 064107 (2015) DOI:
10.1063/1.4907731
1107. Metalloproteins : theory, calculations, and experiments.
A.E. Cho and W.A. Goddard III
Metalloproteins : theory, calculations, and experiments,CRC Press/Taylor & Francis Group
1106. Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations.
Q. An; A. Jaramillo-Botero; W.-G. Liu & W.A. Goddard III.
Journal of Physical Chemistry C
119 (8):4095–4103 (2015)
1105. The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics.
D. Guo; Q. An; S.V. Zybin; W.A. Goddard III; F. Huang & B. Tang.
Journal of Materials Chemistry A
3 (10):5409–5419 (2015)
1104. Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field.
S. Naserifar; T.T. Tsotsis; W.A. Goddard III & M. Sahimi.
Journal of Membrane Science
473 85–93 (2015)
1103. Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations.
C.-C. Ye; Q. An; W.A. Goddard III; T. Cheng; S. Zybin & X.-H. Ju.
Journal of Physical Chemistry C
119 (5):2290–2296 (2015)
1102. Ductility and work hardening in nano-sized metallic glasses.
D.Z. Chen; X.W. Gu; Q. An; W.A. Goddard III & J.R. Greer.
Appl. Phys. Lett.
106 (6):Art. No. 061903 (2015) DOI:
10.1063/1.4907773
1101. Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations.
J. Jin & W.A. Goddard III.
Journal of Physical Chemistry C
119 (5):2622–2629 (2015)
2014
1100. Insight into Proton Transfer in Phosphotungstic Acid Functionalized Mesoporous Silica-Based Proton Exchange Membrane Fuel Cells.
Y. Zhou; J. Yang; H. Su; J. Zeng; S.P. Jiang & W.A. Goddard III.
Journal of the American Chemical Society
136 (13):4954–4964 (2014)
1099. General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide.
A. Jaramillo-Botero; S. Naserifar & W.A. Goddard III.
Journal of Chemical Theory and Computation
10 (4):1426–1439 (2014)
1098. Mechanistic Study of the Oxidation of a Methyl Platinum(II) Complex with O2 in Water: PtIIMe-to-PtIVMe and PtIIMe-to-PtIVMe2 Reactivity.
A.V. Sberegaeva; W.-G. Liu; R.J. Nielsen; W.A. Goddard III & A.N. Vedernikov.
Journal of the American Chemical Society
136 (12):4761–4768 (2014)
1097. Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms.
D. Furman; R. Kosloff; F. Dubnikova; S.V. Zybin; W.A. Goddard III; N. Rom; B. Hirshberg & Y. Zeiri.
Journal of the American Chemical Society
136 (11):4192–4200 (2014)
1096. Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals.
G. Katz; S. Zybin; W.A. Goddard III; Y. Zeiri & R. Kosloff.
Journal of Physical Chemistry Letters
5 (5):772–776 (2014)
1095. Dealloyed Pt_(2)Os nanoparticles for enhanced oxygen reduction reaction in acidic electrolytes.
Y.-J. Lee; Y.-C. Hsieh; H.-C. Tsai; I.-T. Lu; Y.-H. Wu; T.H. Yu; J.-F. Lee; B.V. Merinov; W.A. Goddard III & P.-W. Wu.
Applied Catalysis B
150–
151 636–646 (2014)
1094. Mechanism of O2 Activation and Methanol Production by (Di(2- pyridyl)methanesulfonate)Pt^(II)Me(OH_n)^((2?n)?) Complex from Theory with Validation from Experiment.
W.-G. Liu; A.V. Sberegaeva; R.J. Nielsen; W.A. Goddard III & A.N. Vedernikov.
Journal of the American Chemical Society
136 (6):2335–2341 (2014)
1093. CCI Radicals As a Carbon Source for Diamond Thin Film Deposition.
Q. An; M.-J. Cheng; W.A. Goddard III & A. Jaramillo-Botero.
Journal of Physical Chemistry Letters
2014 (5):481–484 (2014)
1092. Stability of NNO and NPO Nanotube Crystals.
Q. An; H. Xiao; W.A. Goddard III & X. Meng.
Journal of Physical Chemistry Letters
2014 (5):485–489 (2014)
1091. Role of intermediate phase for stable cycling of Na_7V_4(P_2O_7)_4PO_4 in sodium ion battery.
S.Y. Lim; H. Kim; J. Chung; J.H. Lee; B.G. Kim; J.-J. Choi; K.Y. Chung; W. Cho; S.-J. Kim; W.A. Goddard III; Y. Jung & J.W. Choi.
Proceedings of the National Academy of Sciences of the United States of America
111 (2):599–604 (2014)
1090. SuperBiHelix method for predicting the pleiotropic ensemble of G-protein?coupled receptor conformations.
J.K. Bray; R. Abrol; W.A. Goddard III; B. Trzaskowski & C.E. Scott.
Proceedings of the National Academy of Sciences of the United States of America
111 (1):E72–E78 (2014)
1089. Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations.
A. Aryanfar; D.J. Brooks; B.V. Merinov; W.A. Goddard III; A.J. Colussi & M.R. Hoffmann.
Journal of Physical Chemistry Letters
5 (10):1721–1726 (2014)
1088. DFT Prediction of Oxygen Reduction Reaction on Palladium-Copper Alloy Surfaces.
Y. Sha; T.H. Yu; B.V. Merinov & W.A. Goddard III.
ACS Catalysis
4 (4):1189–1197 (2014)
1087. Theoretical predictions for hot-carrier generation from surface plasmon decay.
R. Sundararaman; P. Narang; A.S. Jermyn; W.A. Goddard III & H.A. Atwater.
Nat. Commun.
5 Art. No. 5788 (2014) DOI:
10.1038/ncomms6788
1086. The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide.
M.-J. Cheng; W.A. Goddard III & R. Fu.
Topics in Catalysis
57 (14–16):1171–1187 (2014)
1085. Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO_2, CO, and H^+.
D.W. Shaffer; S.I. Johnson; A.L. Rheingold; J.W. Ziller; W.A. Goddard III; R.J. Nielsen & J.Y. Yang.
Inorganic Chemistry
53 (24):13031–13041 (2014)
1084. Nanocomposites of Tantalum-Based Pyrochlore and Indium Hydroxide Showing High and Stable Photocatalytic Activities for Overall Water Splitting and Carbon Dioxide Reduction.
M.-C. Hsieh; G.-C. Wu; W.-G. Liu; W.A. Goddard III & C.-M. Yang.
Angewandte Chemie International Edition
53 (51):14216–14220 (2014)
1083. DFT Virtual Screening Identifies Rhodium-Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation.
R. Fu; R.J. Nielsen; W.A. Goddard III; G.C. Fortman & T.B. Gunnoe.
ACS Catalysis
4 (12):4455–4465 (2014)
1082. Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells.
J. Jeon; Y.C. Park; S.S. Han; W.A. Goddard III; Y.S. Lee & H. Kim.
Journal of Physical Chemistry Letters
5 (24):4285–4290 (2014)
1081. Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility.
Q. An & W.A. Goddard III.
Journal of Physical Chemistry Letters
5 (23):4169–4174 (2014)
1080. Density Functional Theory Study of Pt_3M Alloy Surface Segregation with Adsorbed O/OH and Pt_3Os as Catalysts for Oxygen Reduction Reaction.
H.-C. Tsai; T.H. Yu; Y. Sha; B.V. Merinov; P.-W. Wu; S.-Y. Chen & W.A. Goddard III.
Journal of Physical Chemistry C
118 (46):26703–26712 (2014)
1079. Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate Crystals from Quantum Mechanics.
Q. An; W.-G. Liu; W.A. Goddard III; T. Cheng; S.V. Zybin & H. Xiao.
Journal of Physical Chemistry C
118 (46):27175–27181 (2014)
1078. ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell.
B.V. Merinov; J.E. Mueller; A.C.T. van Duin; Q. An & W.A. Goddard III.
Journal of Physical Chemistry Letters
5 (22):4039–4043 (2014)
1077. Long-Range C-H Bond Activation by Rh(III)-Carboxylates.
M.E. O'Reilly; R. Fu; R.J. Nielsen; M. Sabat; W.A. Goddard III & T.B. Gunnoe.
Journal of the American Chemical Society
136 (42):14690–14693 (2014)
1076. Energetically Demanding transport in a Supramolecular Assembly.
C. Cheng; P.R. McGonigal; W.-G. Liu; H. Li; N.A. Vermeulen; C. Ke; M. Frasconi; C.L. Stern; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
136 (42):14702–14705 (2014)
1075. Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal.
J.S. Kanady; P.-H. Lin; K.M. Carsch; R.J. Nielsen; M.K. Takase; W.A. Goddard III & T. Agapie.
Journal of the American Chemical Society
136 (41):14373–14376 (2014)
1074. Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1.
S.-K. Kim & W.A. Goddard III.
Journal of Computer-Aided Molecular Design
28 (12):1175–1190 (2014)
1073. The Interaction of N-Glycans in Fc-gamma Receptor I Alpha-Chain with Escherichia coli K1 Outer Membrane Protein A for Entry into Macrophages.
S. Krishnan; F. Liu; R. Abrol; J. Hodges; W.A. Goddard III & N.V. Prasadarao.
Journal of Biological Chemistry
289 (45):30937–30949 (2014)
1072. Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity.
D. Guo; Q. An; W.A. Goddard III; S.V. Zybin & F. Huang.
Journal of Physical Chemistry C
118 (51):30202–30208 (2014)
1071. Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion.
T. Cheng; A. Jaramillo-Botero; W.A. Goddard & H. Sun.
J. Am. Chem. Soc.
136 (38):13467–13467 (2014) DOI:
10.1021/ja507045z
1070. Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se_2/CdS) solar cell interfaces and implications for improving performance.
H. Xiao & W.A. Goddard III.
J. Chem. Phys.
141 (9):Art. No. 094701 (2014) DOI:
10.1063/1.4893985
1069. Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor.
R. Abrol; B. Trzaskowski; W.A. Goddard III; A. Nesterov; I. Olave & C. Irons.
Proceedings of the National Academy of Sciences of the United States of America
111 (36):13040–13045 (2014)
1068. The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li2C6O6, Using Combined Experimental and First Principle Studies.
H. Kim; D.-H. Seo; G. Yoon; W.A. Goddard III; Y.S. Lee; W.-S. Yoon & K. Kang.
Journal of Physical Chemistry Letters
5 (17):3086–3092 (2014)
1067. Atomistic explanation of shear-induced amorphous band formation in boron carbide.
Q. An; W.A. Goddard III & T. Cheng.
Phys. Rev. Lett.
113 (9):Art. No. 095501 (2014) DOI:
Art. No. 095501
1066. Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer?Explosive Interface.
Q. An; W.A. Goddard III; S.V. Zybin & S.-N. Luo.
Journal of Physical Chemistry C
118 (34):19918–19928 (2014)
1065. Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO_2.
H.-K. Lim; H. Shin; W.A. Goddard III; Y.J. Hwang; B.K. Min & H. Kim.
Journal of the American Chemical Society
136 (32):11355–11361 (2014)
1064. Predicted Ligands for the Human Urotensin-II G-Protein-Coupled Receptor with Some Experimental Validation.
S.-K. Kim; W.A. Goddard III; K.Y. Yi; B.H. Lee; C.J. Lim & B. Trzaskowski.
ChemMedChem
9 (8):1732–1743 (2014)
1063. The relation of mechanical properties and local structures in bulk Mg_(54)(Cu_(1-x))Ag_x)_(35)Y_(11) metallic glasses: Ab initio molecular dynamics simulations.
H. Pan; X. Meng; Q. An; X. Wen; G. Qin & W.A. Goddard III.
Computational Materials Science
92 313–317 (2014)
1062. Mechanical Bonds and Topological Effects in Radical Dimer Stabilization.
M. Frasconi; T. Kikuchi; D. Cao; Y. Wu; W.-G. Liu; S.M. Dyar; G. Barin; A.A. Sarjeant; C.L. Stern; R. Carmieli; C. Wang; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
136 (31):11011–11026 (2014)
1061. Solid-State Characterization and Photoinduced Intramolecular Electron Transfer in a Nanoconfined Octacationic Homo[2]Catenane.
J.C. Barnes; M. Frasconi; R.M. Young; N.H. Khdary; W.-G. Liu; S.M. Dyar; P.R. McGonigal; I.C. Gibbs-Hall; C.S. Diercks; A.A. Sarjeant; C.L. Stern; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
Journal of the American Chemical Society
136 (30):10569–10572 (2014)
1060. Deformation Induced Solid-Solid Phase Transitions in Gamma Boron.
Q. An; W.A. Goddard III; H. Xiao & T. Cheng.
Chemistry of Materials
26 (14):4289–4298 (2014)
1059. Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion.
T. Cheng; A. Jaramillo-Botero; W.A. Goddard III & H. Sun.
Journal of the American Chemical Society
136 (26):9434–9442 (2014)
1058. Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant.
A. Fortunelli; W.A. Goddard III; Y. Sha; T.H. Yu; L. Sementa; G. Barcaro & O. Andreussi.
Angewandte Chemie International Edition
53 (26):6669–6672 (2014)
1057. Interfacial Thermodynamics of Water and Six Other Liquid Solvents.
T.A. Pascal & W.A. Goddard III.
Journal of Physical Chemistry B
118 (22):5943–5956 (2014)
1056. ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity.
T. Zhou; L. Liu; W.A. Goddard III; S.V. Zybin & F. Huang.
Physical Chemistry Chemical Physics
16 (43):23779–23791 (2014)
1055. A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M=R to vanadate oxo.
M.-J. Cheng; R.J. Nielsen & W.A. Goddard III.
Chemical Communications
50 (75):10994–10996 (2014)
2013
1054. Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC.
S. Naserifar; W.A. Goddard III; L. Liu; T.T. Tsotsis & M. Sahimi.
Journal of Physical Chemistry C
117 (7):3320–3329 (2013)
1053. Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field.
S. Naserifar; L. Liu; W.A. Goddard III; T.T. Tsotsis & M. Sahimi.
Journal of Physical Chemistry C
117 (7):3308–3319 (2013)
1052. Inner-Sphere Electron-Transfer Single Iodide Mechanism for Dye Regeneration in Dye-Sensitized Solar Cells.
J. Jeon; W.A. Goddard III & H. Kim.
Journal of the American Chemical Society
135 (7):2431–2434 (2013)
1051. Shock response of a model structured nanofoam of Cu.
F.P. Zhao; Q. An; B. Li; H.A. Wu; W.A. Goddard III & S.N. Luo.
J. Appl. Phys.
113 (6):Art. No. 063516 (2013) DOI:
10.1063/1.4791758
1050. Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes.
H. Mishra; R.J. Nielsen; S. Enami; M.R. Hoffmann; A.J. Colussi & W.A. Goddard III.
International Journal of Quantum Chemistry
113 (4):413–417 (2013)
1049. A Radically Configurable Six-State Compound.
J.C. Barnes; A.C. Fahrenbach; D. Cao; S.M. Dyar; M. Frasconi; M.A. Giesener; D. Benítez; E. Tkatchouk; O. Chernyashevskyy; W.H. Shin; H. Li; S. Sampath; C.L. Stern; A.A. Sarjeant; K.J. Hartlieb; Z. Liu; R. Carmieli; Y.Y. Botros; J.W. Choi; A.M.Z. Slawin; J.B. Ketterson; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
Science
339 (6118):429–433 (2013)
1048. Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol?Water Mixtures.
H. Shin; T.A. Pascal; W.A. Goddard III & H. Kim.
Journal of Physical Chemistry B
117 (3):916–927 (2013)
1047. Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies.
J.S. Kanady; J.L. Mendoza-Cortés; E.Y. Tsui; R.J. Nielsen; W.A. Goddard III & T. Agapie.
Journal of the American Chemical Society
135 (3):1073–1082 (2013)
1046. A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis.
A.C.T. van Duin; C. Zou; K. Joshi; V. Bryantsev & W.A. Goddard III.
In
Computational Catalysis, A. Asthagiri and M.J. Janik, Ed. (Royal Society of Chemistry, Cambridge, 2013) pp. 223–243
1045. Reply to “Comment on ‘Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications’".’”
T. Hofmann; T.H. Yu; M. Folse; L. Weinhardt; M. Ba?r; Y. Zhang; B.V. Merinov; D.J. Myers; W.A. Goddard III & C. Heske.
Journal of Physical Chemistry C
117 (13):6916–6917 (2013)
1044. Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent.
D.Z. Chen; D. Jang; K.M. Guan; Q. An; W.A. Goddard III & J.R. Greer.
Nano Letters
13 (9):4462–4468 (2013)
1043. Design and validation of non-metal oxo complexes for C-H activation.
M.-J. Cheng; R. Fu & W.A. Goddard III.
Chemical Communications
50 (14):1748–1750 (2013)
1042. Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation.
Q. An; W.A. Goddard III; S.V. Zybin; A. Jaramillo-Botero & T. Zhou.
Journal of Physical Chemistry C
117 (50):26551–26561 (2013)
1041. Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics.
T.H. Yu; T. Hofmann; Y. Sha; B.V. Merinov; D.J. Myers; C. Heske & W.A. Goddard III.
Journal of Physical Chemistry C
117 (50):26598–26607 (2013)
1040. Relative Unidirectional Translation in an Artificial Molecular Assembly Fueled by Light.
H. Li; C. Cheng; P.R. McGonigal; A.C. Fahrenbach; M. Frasconi; W.-G. Liu; Z. Zhu; Y. Zhao; C. Ke; J. Lei; R.M. Young; S.M. Dyar; D.T. Co; Y.-W. Yang; Y.Y. Botros; W.A. Goddard III; M.R. Wasielewski; R.D. Astumian & J.F. Stoddart.
Journal of the American Chemical Society
135 (49):18609–18620 (2013)
1039. Computationally-predicted CB1 cannabinoid receptor mutants show distinct patterns of salt-bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding.
K.H. Ahn; C.E. Scott; R. Abrol; W.A. Goddard III & D.A. Kendall.
Proteins
81 (8):1304–1317 (2013)
1038. Precision, damage-free etching by electron-enhanced reactions: results and simulations.
H.P. Gillis; S.J. Anz; S.-P. Han; J. Su & W.A. Goddard III.
ECS Transactions
50 (46):33–43 (2013) DOI:
10.1149/05046.0033ecst
1037. Tropospheric aerosol as a reactive intermediate.
A.J. Colussi; S. Enami; A. Yabushita; M.R. Hoffmann; W.-G. Liu; H. Mishra & W.A. Goddard III.
Faraday Discussions
165 407–420 (2013)
1036. 1,3-Sigmatropic fluorine migration to boron in McLafferty type of rearrangements: Observation of tetrafluorobenzyne radical cation and trifluorobenzyne cation by CID-mass spectrometry.
N.G. Nair; J.L. Mendoza-Cortés; R. Abrol; W.A. Goddard III & V.P. Reddy.
Journal of Organometallic Chemistry
747 133–139 (2013)
1035. First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations.
N. Rom; B. Hirshberg; Y. Zeiri; D. Furman; S.V. Zybin; W.A. Goddard III & R. Kosloff.
Journal of Physical Chemistry C
117 (41):21043–21054 (2013)
1034. Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the "Periana-Catalytica" System for CH4 Oxidation.
O.A. Mironov; S.M. Bischof; M.M. Konnick; B.G. Hashiguchi; V.R. Ziatdinov; W.A. Goddard III; M. Ahlquist & R.A. Periana.
Journal of the American Chemical Society
135 (39):14644–14658 (2013)
1033. Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials.
Y. Cai; F.P. Zhao; Q. An; H.A. Wu; W.A. Goddard III & S.N. Luo.
J. Chem. Phys.
139 (16):Art. No. 164704 (2013) DOI:
10.1063/1.4825400
1032. Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations.
C.E. Scott; R. Abrol; K.H. Ahn; D.A. Kendall & W.A. Goddard III.
Protein Science
22 (1):101–113 (2013)
1031. Ex(2)Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor.
M. Jur�?ek; J.C. Barnes; E.J. Dale; W.-G. Liu; N.L. Strutt; C.J. Bruns; N.A. Vermeulen; K.C. Ghooray; A.A. Sarjeant; C.L. Stern; Y.Y. Botros; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
135 (34):12736–12746 (2013)
1030. High H_2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K.
J.L. Mendoza-Cortés; S.S. Han & W.A. Goddard III.
Journal of Physical Chemistry A
116 (6):1621–1631 (2012)
1029. Graphene field effect transistor without an energy gap.
M.S. Jang; H. Kim; Y.-W. Son; H.A. Atwater & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
110 (22):8786–8789 (2013)
1028. The effect of different environments on Nafion degradation: Quantum mechanics study.
T.H. Yu; W.-G. Liu; Y. Sha; B.V. Merinov; P. Shirvanian & W.A. Goddard III.
Journal of Membrane Science
437 276–285 (2013)
1027. Use of G-Protein-Coupled and -Uncoupled CCR5 Receptors by CCR5 Inhibitor-Resistant and -Sensitive Human Immunodeficiency Virus Type 1 Variants.
R. Berro; A. Yasmeen; R. Abrol; B. Trzaskowski; S. Abi-Habib; A. Grunbeck; D. Lascano; W.A. Goddard III; P.J. Klasse; T.P. Sakmar & J.P. Moore.
Journal of Virology
87 (12):6569–6581 (2013)
1026. Novel family of chiral-based topological insulators: elemental tellurium under strain.
L.A. Agapito; N. Kioussis; W.A. Goddard III & N.P. Ong.
Phys. Rev. Lett.
110 (17):Art. No. 176401 (2013) DOI:
10.1103/PhysRevLett.110.176401
1025. Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions.
H. Xiao; Q. An; W.A. Goddard III; W.-G. Liu & S.V. Zybin.
Proceedings of the National Academy of Sciences of the United States of America
110 (14):5321–5325 (2013)
1024. Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes.
H. Ji; Y. Shao; W.A. Goddard & Y. Jung.
Journal of Chemical Theory and Computation
9 (4):1971–1976 (2013)
1023. The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n-Butane to Maleic Anhydride.
M.-J. Cheng & W.A. Goddard III.
Journal of the American Chemical Society
135 (12):4600–4603 (2013)
1022. Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping.
X. Meng; G. Qin; W.A. Goddard III; S. Li; H. Pan; X. Wen; Y. Qin & L. Zuo.
Journal of Physical Chemistry C
117 (8):3779–3784 (2013)
1021. Toward a Lithium-"Air" Battery: The Effect of CO2 on the Chemistry of a Lithium?Oxygen Cell.
H.-K. Lim; H.-D. Lim; K.-Y. Park; D.-H. Seo; H. Gwon; J. Hong; W.A. Goddard III; H. Kim & K. Kang.
Journal of the American Chemical Society
135 (26):9733–9742 (2013)
1020. Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations.
X. Meng; H. Xiao; X. Wen; W.A. Goddard III; S. Li & G. Qin.
Physical Chemistry Chemical Physics
15 (24):9531–9539 (2013)
1019. Conformational Ensemble View of G Protein-Coupled Receptors and the Effect of Mutations and Ligand Binding.
R. Abrol; S.-K. Kim; J.K. Bray; B. Trzaskowski & W.A. Goddard III.
G Protein Coupled Receptors ? Structure, P.M. Conn, Ed. Academic Press,pp.31–48
1018. Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4.
W.-G. Liu; S. Wang; S. Dasgupta; S.T. Thynell; W.A. Goddard III; S. Zybin & R.A. Yetter.
Combustion and Flame
160 (5):970–981 (2013)
1017. Equilibrium 2H/1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons.
Y. Wang; A.L. Sessions; R.J. Nielsen & W.A. Goddard III.
Geochimica et Cosmochimica Acta
107 82–95 (2013)
1016. Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide-Polymer electrolyte for application in electrochemical devices.
B.V. Merinov & W.A. Goddard III.
Journal of Membrane Science
431 79–85 (2013)
2012
1015. Chelating Base Effects in Palladium-Mediated Activation of Molecular Oxygen.
J.M. Keith & W.A. Goddard III.
Organometallics
31 (2):545–552 (2012)
1014. Multiscale, multiparadigm modeling for nano systems characterization and design.
A. Jaramillo-Botero; J. Tahir-Kheli; P. von Allmen & W.A. Goddard III.
Handbook of Nanoscience, Engineering and Technology, CRC Press,pp.935–982
1013. Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103).
H. Kim; J.-M. Choi & W.A. Goddard III.
Journal of Physical Chemistry Letters
3 (3):360–363 (2012)
1012. Nonadiabatic study of dynamic electronic effects during brittle fracture of silicon.
P.L. Theofanis; A. Jaramillo-Botero; W.A. Goddard III & H. Xiao.
Phys. Rev. Lett.
108 (4):Art. No. 045501 (2012) DOI:
10.1103/PhysRevLett.108.045501
1011. Handbook of Nanoscience, Engineering, and Technology.
Handbook of Nanoscience, Engineering, and Technology,CRC Press
1010. Stability of positively charged solutes in water: a transition from hydrophobic to hydrophilic.
T.A. Pascal; S.-T. Lin; W.A. Goddard III & Y. Jung.
Journal of Physical Chemistry Letters
3 (3):294–298 (2012)
1009. Identification and Characterization of an Activating F229V Substitution in the V2 Vasopressin Receptor in an Infant with NSIAD.
E. Carpentier; L.A. Greenbaum; D. Rochdi; R. Abrol; W.A. Goddard III; D.G. Bichet & M. Bouvier.
Journal of the American Society of Nephrology
23 (10):1635–1640 (2012)
1008. DNA-directed assembly of multicomponent single-walled carbon nanotube devices.
S. Han & W.A. Goddard III.
Handbook of Nanoscience, Engineering, and Technology, W.A. Goddard III, Ed. CRC Press,pp.1017–1035
1007. Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide.
Y. Liu; S.V. Zybin; J. Guo; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry B
116 (48):14136–14145 (2012)
1006. DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2X4) Surface.
S. Jeon; H. Kim; W.A. Goddard III & H.A. Atwater.
Journal of Physical Chemistry C
116 (33):17604–17612 (2012)
1005. The Reaction Mechanism of the Enantioselective Tsuji Allylation: Inner-Sphere and Outer-Sphere Pathways, Internal Rearrangements, and Asymmetric C?C Bond Formation.
J.A. Keith; D.C. Behenna; N.H. Sherden; J.T. Mohr; S. Ma; S.C. Marinescu; R.J. Nielsen; J. Oxgaard; B.M. Stoltz & W.A. Goddard III.
Journal of the American Chemical Society
134 (46):19050–19060 (2012)
1004. Hypervelocity Impact Effect of Molecules from Enceladus’ Plume and Titan’s Upper Atmosphere on NASA’s Cassini Spectrometer from Reactive Dynamics Simulation.
A. Jaramillo-Botero; Q. An; M.-J. Cheng; W.A. Goddard III; L.W. Beegle & R. Hodyss.
Phys. Rev. Lett.
109 (21):Art. No. 213201 (2012) DOI:
10.1103/PhysRevLett.109.213201
1003. Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures.
T.A. Pascal & W.A. Goddard III.
Journal of Physical Chemistry B
116 (47):13905–13912 (2012)
1002. Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications.
T. Hofman; T.H. Yu; M. Folse; L. Weinhardt; M. Bär; Y. Zhang; B.V. Merinov; D.J. Myers; W.A. Goddard III & C. Heske.
Journal of Physical Chemistry C
116 (45):24016–24026 (2012)
1001. Brønsted basicity of the air-water interface.
H. Mishra; S. Enami; R.J. Nielsen; L.A. Stewart; M.R. Hoffmann; W.A. Goddard III & A.J. Colussi.
Proc. Natl. Acad. Sci. U.S.A.
109 (46):18679–18683 (2012)
1000. Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor.
A. Kirkpatrick; J. Heo; R. Abrol & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
109 (49):19988–19993 (2012)
999. Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu-Zr-Al.
Q. An; K. Samwer; W.A. Goddard III; W.L. Johnson; A. Jaramillo-Botero; G. Garrett & M.D. Demetriou.
Journal of Physical Chemistry Letters
3 (21):3143–3148 (2012)
998. Structure Prediction of G Protein-Coupled Receptors and Their Ensemble of Functionally Important Conformations.
R. Abrol; A.R. Griffith; J.K. Bray & W.A. Goddard III.
Membrane Protein Structure and Dynamics: Methods and Protocols, N. Vaidehi and J. Klein-Setharaman, Ed. Springer,pp.237–254
997. How broadly tuned olfactory receptors equally recognize their agonists. Human OR1G1 as a test case.
L. Charlier; J. Topin; C. Ronin; S.-K. Kim; W.A. Goddard III; R. Efremov & J. Golebiowski.
Cellular and Molecular Life Sciences
69 (24):4205–4213 (2012)
996. Mechanism for Oxygen Reduction Reaction on Pt_3Ni Alloy Fuel Cell Cathode.
Y. Sha; T.H. Yu; B.V. Merinov; P. Shirvanian & W.A. Goddard III.
Journal of Physical Chemistry C
116 (40):21334–21342 (2012)
995. Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures.
T.A. Pascal; W.A. Goddard III; P.K. Maiti & N. Vaidehi.
Journal of Physical Chemistry B
116 (40):12159–12167 (2012)
994. Branched Polymeric Media: Perchlorate-Selective Resins from Hyperbranched Polyethyleneimine.
D.P. Chen; C. Yu; C.-Y. Chang; Y. Wan; J.M. Frechet; W.A. Goddard III & M.S. Diallo.
Environmental Science and Technology
46 (19):10718–10726 (2012)
993. A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H2 Uptake at 298 K.
J.L. Mendoza-Cortés; W.A. Goddard III; H. Furukawa & O.M. Yaghi.
Journal of Physical Chemistry Letters
3 (18):2671–2675 (2012)
992. Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin.
W. Liu; X. Huang; M.-J. Cheng; R.J. Nielsen; W.A. Goddard III & J.T. Groves.
Science
337 (6100):1322–1325 (2012)
991. Radically Enhanced Molecular Switches.
A.C. Fahrenbach; Z. Zhu; D. Cao; W.-G. Liu; H. Li; S.K. Dey; S. Basu; A. Trabolsi; Y.Y. Botros; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
134 (39):16275–16255 (2012)
990. Branched Polymeric Media: Boron-Chelating Resins from Hyperbranched Polyethylenimine.
H. Mishra; C. Yu; D.P. Chen; W.A. Goddard III; N.F. Dalleska; M.R. Hoffmann & M.S. Diallo.
Environmental Science and Technology
46 (16):8998–9004 (2012)
989. First-Principles Study of the Role of Interconversion Between NO_2, N_(2)O_4, cis-ONO-NO_2, and trans-ONO-NO_2 in Chemical Processes.
W.-G. Liu & W.A. Goddard III.
Journal of the American Chemical Society
134 (31):12970–12978 (2012)
988. Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach.
S.G. Lee; T.A. Pascal; W. Koh; G.F. Brunello; W.A. Goddard III & S.S. Jang.
Journal of Physical Chemistry C
116 (30):15974–15985 (2012)
987. Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism.
W. Yi; P.M. Clark; D.E. Mason; M.C. Keenan; C. Hill; W.A. Goddard III; E.C. Peters; E.M. Driggers & L.C. Hsieh-Wilson.
Science
337 (6097):975–980 (2012)
986. 3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbamide (PTC) and 6-n-Propylthiouracil (PROP).
J. Tan; R. Abrol; B. Trzaskowski & W.A. Goddard III.
Journal of Chemical Information and Modeling
52 (7):1875–1885 (2012)
985. Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks.
S.-J. Park; R.K. Cheedrala; M.S. Diallo; C. Kim; I.S. Kim & W.A. Goddard III.
J. Nanopart. Res.
14 (7):Art. No. 884 (2012) DOI:
10.1007/s11051-012-0884-7
984. Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells.
R. Abrol; M. Edderkaoui; W.A. Goddard III & S.J. Pandol.
Biochemical and Biophysical Research Communications
422 (4):596–601 (2012)
983. Conformational Preferences of trans-1,2- and cis-1,3- Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spectroscopy and Density Functional Theory Quantum Mechanical Calculations.
A.J. Garza; M. Nag; W.R. Carroll; W.A. Goddard III & J.D. Roberts.
Journal of the American Chemical Society
134 (36):14772–14780 (2012)
982. Shock compression and spallation of single crystal tantalum.
Q. An; R. Ravelo; T.C. Germann; W.Z. Han; S.N. Luo; D.L. Tonks & W.A. Goddard III.
2011 Shock Compression of Condensed Matter, M.L. Elert, Ed. American Institute of Physics,pp.1259–1262
981. Anions dramatically enhance proton transfer through aqueous interfaces.
H. Mishra; S. Enami; R.J. Nielsen; M.R. Hoffmann; W.A. Goddard III & A.J. Colussi.
Proceedings of the National Academy of Sciences of the United States of America
109 (26):10228–10232 (2012)
980. Anisotropic shock sensitivity for beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-1g reactive dynamics simulations.
T. Zhou; S.V. Zybin; Y. Liu; F. Huang & W.A. Goddard III.
J. Appl. Phys.
111 (12):Art. No. 124904 (2012) DOI:
10.1063/1.4729114
979. Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics.
Q. An; S.V. Zybin; H. Kim & W.A. Goddard III.
Journal of Physical Chemistry C
116 (18):10198–10206 (2012)
978. Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations.
L. Liu; A. Jaramillo-Botero; W.A. Goddard III & H. Sun.
Journal of Physical Chemistry A
116 (15):3918–3925 (2012)
977. Genetically Encoded Photo-cross-linkers Map the Binding Site of an Allosteric Drug on a G Protein-Coupled Receptor.
A. Grunbeck; T. Huber; R. Abrol; B. Trzaskowski; W.A. Goddard III & T.P. Sakmar.
ACS Chemical Biology
7 (6):967–972 (2012)
976. DNA-Linker-Induced Surface Assembly of Ultra Dense Parallel Single Walled Carbon Nanotube Arrays.
S.-P. Han; H.T. Maune; R.D. Barish; M. Bockrath & W.A. Goddard III.
Nano Letters
12 (3):1129–1135 (2012)
975. Deformation and spallation of shocked Cu bicrystals with sigma 3 coherent and symmetric incoherent twin boundaries.
W.Z. Han; Q. An; S.N. Luo; T.C. Germann; D.L. Tonks & W.A. Goddard III.
Phys. Rev. B
85 (2):Art. No. 024107 (2012) DOI:
10.1103/PhysRevB.85.024107
974. Electron dynamics of shocked polyethylene crystal.
P.L. Theofanis; A. Jaramillo-Botero; W.A. Goddard III; T.R. Mattsson & A.P. Thompson.
Phys. Rev. B
85 (9):Art. No. 094109 (2012) DOI:
10.1103/PhysRevB.85.094109
973. Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations.
Y. Sha; T.H. Yu; B.V. Merinov & W.A. Goddard III.
Journal of Physical Chemistry C
116 (10):6166–6173 (2012)
972. Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation.
Q. An; W.Z. Han; S.N. Luo; T.C. Germann; D.L. Tonks & W.A. Goddard III.
J. Appl. Phys.
111 (5):Art. No. 053525 (2012) DOI:
10.1063/1.3692079
971. The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells.
J. Jeon; H. Kim; W.A. Goddard III; T.A. Pascal; G.-I. Lee & J.K. Kang.
Journal of Physical Chemistry Letters
3 (4):556–559 (2012)
970. Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates.
Q. An; S.-N. Luo; W.A. Goddard III; W.Z. Han; B. Arman & W.L. Johnson.
Appl. Phys. Lett.
100 (4):Art. No. 041909 (2012) DOI:
10.1063/1.3675909
969. The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds.
M.-J. Cheng; S.M. Bischof; R.J. Nielsen; W.A. Goddard III; T.B. Gunnoe & R.A. Periana.
Dalton Transactions
41 (13):3758–3763 (2012)
968. BiHelix: Towards de novo structure prediction of an ensemble of G-protein coupled receptor conformations.
R. Abrol; J.K. Bray & W.A. Goddard III.
Proteins
80 (2):505–518 (2012)
967. Shock-induced consolidation and spallation of Cu nanopowders.
L. Huang; W.Z. Han; Q. An; W.A. Goddard III & S.N. Luo.
J. Appl. Phys.
111 (1):Art. No. 013508 (2012) DOI:
10.1063/1.3675174
2011
966. Solution-phase mechanistic study and solid-state structure of a tris(bipyridinium radical cation) inclusion complex.
A.C. Fahrenbach; J.C. Barnes; D.A. Lanfranchi; H. Li; A. Coskun; J.J. Gassensmith; Z. Liu; D. Benítez; A. Trabolsi; W.A. Goddard III; M. Elhabiri & J.F. Stoddart.
J. Am. Chem. Soc.
134 (6):3061–3072 (2012) DOI:
10.1021/ja2089603
965. Accurate Band Gaps for Semiconductors from Density Functional Theory.
H. Xiao; J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters
2 (3):212–217 (2011)
964. Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands.
X.Y. Liu; K.S. Lokare; S.K. Ganesh; J.M. Gonzales; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Dalton Transactions
40 (1):301–304 (2011)
963. Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization.
O. Rahaman; A.C.T. van Duin; W.A. Goddard III & D.J. Doren.
Journal of Physical Chemistry B
115 (2):249–261 (2011)
962. Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes.
G. Bhalla; S.M. Bischof; S.K. Ganesh; X.Y. Liu; C.J. Jones; A. Borzenko; W.J. Tenn III; D.H. Ess; B.G. Hashiguchi; K.S. Lokare; C.H. Leung; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Green Chemistry
13 (1):69–81 (2011)
961. Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments.
A. Jaramillo-Botero; J. Su; Q. An & W.A. Goddard III.
Journal of Computational Chemistry
32 (3):497–512 (2011)
960. First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes.
A. Jaramillo-Botero; R. Nielsen; R. Abrol; J. Su; T. Pascal; J. Mueller & W.A. Goddard III.
Multiscale Molecular Methods in Applied Chemistry, B. Kirchner, J. Vrabec and R. Abrol, Ed. Springer,pp.1–42
959. Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins.
R. Abrol; S.-K. Kim; J.K. Bray; A.R. Griffith & W.A. Goddard III.
Methods
55 (4):405–414 (2011)
958. Experimental Study of Surfactant Retention on Kaolinite Clay.
Y. Wu; S. Iglauer; P. Shuler; Y. Tang & W.A. Goddard III.
Tenside Surfactants Detergents
48 (5):346–358 (2011)
957. Phosphine-Catalyzed Annulations of Azomethine Imines: Allene-Dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] Pathways.
R. Na; C. Jing; Q. Xu; H. Jiang; X. Wu; J. Shi; J. Zhong; M. Wang; D. Benitez; E. Tkatchouk; W.A. Goddard III; H. Guo & O. Kwon.
Journal of the American Chemical Society
133 (34):13337–13348 (2011)
956. Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations.
T.H. Yu; Y. Sha; W.-G. Liu; B.V. Merinov; P. Shirvanian & W.A. Goddard III.
Journal of the American Chemical Society
133 (49):19857–19863 (2011)
955. Structure-Based Prediction of Subtype Selectivity of Histamine H_3 Receptor Selective Antagonists in Clinical Trials.
S.-K. Kim; P. Fristrup; R. Abrol & W.A. Goddard III.
Journal of Chemical Information and Modeling
51 (12):3262–3274 (2011)
954. Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry.
A.C. Fahrenbach; J.C. Barnes; H. Li; D. Benitez; A.N. Basuray; L. Fang; C.-H. Sue; G. Barin; S.K. Dey; W.A. Goddard III & J.F. Stoddart.
Proceedings of the National Academy of Sciences of the United States of America
108 (51):20416–20421 (2011)
953. Iridium complexes bearing a PNP ligand, favoring facile C(sp^3)?H bond cleavage.
K.S. Lokare; R.J. Nielsen; M. Yousufuddin; W.A. Goddard III & R.A. Periana.
Dalton Transactions
40 (36):9094–9097 (2011)
952. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.
I.Y. Zhang; X. Xu; Y. Jung & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
108 (50):19896–19900 (2011)
951. Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials.
Q. An; S.V. Zybin; W.A. Goddard III; A. Jaramillo-Botero; M. Blanco & S.-N. Luo.
Phys. Rev. B
84 (22):Art. No. 220101 (2011) DOI:
10.1103/PhysRevB.84.220101
950. The predicted crystal structure of Li_4C_6O_6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods.
D.-H. Seo; H. Kim; H. Kim; W.A.I. Goddard & K. Kang.
Energy and Environmental Science
4 (12):4938–4941 (2011)
949. Design of Covalent Organic Frameworks for Methane Storage.
J.L. Mendoza-Cortés; T.A. Pascal & W.A. Goddard III.
Journal of Physical Chemistry A
115 (47):13852–13857 (2011)
948. ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials.
L. Liu; Y. Liu; S.V. Zybin; H. Sun & W.A. Goddard III.
Journal of Physical Chemistry A
115 (40):11016–11022 (2011)
947. Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations.
Y. He; Q. Shao; H.-K. Tsao; S. Chen; W.A. Goddard III & S. Jiang.
Journal of Physical Chemistry B
115 (40):11575–11580 (2011)
946. Synthesis and Characterization of the k^2-acac-O,O Complex Os_(IV)(acac)_2PhCl and Study of CH Activation with Benzene.
K.J.H. Young; O.A. Mironov; R.J. Nielsen; M.-J. Cheng; T. Stewart; W.A. Goddard III & R.A. Periana.
Organometallics
30 (19):5088–5094 (2011)
945. Understanding beta-Hydride Eliminations from Heteroatom Functional Groups.
P.L. Theofanis & W.A.I. Goddard.
Organometallics
30 (18):4941–4948 (2011)
944. Origin of the Pseudogap in High-Temperature Cuprate Superconductors.
J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters
2 (18):2326–2330 (2011)
943. Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes.
E. Tkatchouk; N.P. Mankad; D. Benitez; W.A. Goddard III & F.D. Toste.
Journal of the American Chemical Society
133 (36):14293–14300 (2011)
942. Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems.
T.T. Jarvi; A.C.T. van Duin; K. Nordlund & W.A. Goddard III.
Journal of Physical Chemistry A
115 (37):10315–10322 (2011)
941. Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF.
N. Rom; S.V. Zybin; A.C.T. van Duin; W.A. Goddard III; Y. Zeiri; G. Katz & R. Kosloff.
Journal of Physical Chemistry A
115 (36):10181–10202 (2011)
940. High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.
H. Kim; J.T. Su & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
108 (37):15101–15105 (2011)
939. Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies [Corrigendum].
N. Nair; W. Kudo; M.A. Smith; R. Abrol; W.A. Goddard & V.P. Reddy.
Bioorganic & Medicinal Chemistry Letters
21 (18):5649 (2011) DOI:
10.1016/j.bmcl.2011.05.019
938. Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations.
T.A. Pascal; Y. He; S. Jiang & W.A. Goddard III.
Journal of Physical Chemistry Letters
2 (14):1757–1760 (2011)
937. Entropy and the driving force for the filling of carbon nanotubes with water.
T.A. Pascal; W.A. Goddard III & Y. Jung.
Proceedings of the National Academy of Sciences of the United States of America
108 (29):11794–11798 (2011)
936. Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization?
S.M. Landge; E. Tkatchouk; D. Benítez; D.A. Lafranchi; M. Elhabiri; W.A. Goddard III & I. Aprahamian.
Journal of the American Chemical Society
133 (25):9812–9823 (2011)
935. G Protein-Coupled Receptors: Conformational “Gatekeepers” of Transmembrane Signal Transduction and Diversification.
R. Abrol & W.A. Goddard III.
Extracellular and Intracellular Signaling, J.D. Adams and K. Parker, Ed. Royal Society of Chemistry,pp.188–229
934. Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts.
W.A. Goddard III; L. Liu; J.E. Mueller; S. Pudar & R.J. Nielsen.
Topics in Catalysis
54 (10–12):659–668 (2011)
933. Surface and Electronic Properties of Hydrogen Terminated Si [001] Nanowires.
Y. Matsuda; J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry C
115 (25):12586–12591 (2011)
932. An Inexpensive, Widely Available Material for 4 wt % Reversible Hydrogen Storage Near Room Temperature.
T.A. Pascal; C. Boxe & W.A. Goddard III.
Journal of Physical Chemistry Letters
2 (12):1417–1420 (2011)
931. Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches.
C.J. Rogers; P.M. Clark; S.E. Tully; R. Abrol; K.C. Garcia; W.A. Goddard III & L.C. Hsieh-Wilson.
Proceedings of the National Academy of Sciences of the United States of America
108 (24):9747–9752 (2011)
930. Atomistic characterization of stochastic cavitation of a binary metallic liquid under negative pressure.
Q. An; G. Garrett; K. Samwer; Y. Liu; S.V. Zybin; S.-N. Luo; M.D. Demetriou; W.L. Johnson & W.A. Goddard III.
Journal of Physical Chemistry Letters
2 (11):1320–1323 (2011)
929. Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model.
S.-N. Huang; T.A. Pascal; W.A. Goddard III; P.K. Maiti & S.-T. Lin.
Journal of Chemical Theory and Computation
7 (6):1893–1901 (2011)
928. Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies.
N. Nair; W. Kudo; M.A. Smith; R. Abrol; W.A. Goddard III & V.P. Reddy.
Bioorganic and Medicinal Chemistry Letters
21 (13):3957–3961 (2011)
927. Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics.
S.-P. Han; A.C.T. van Duin; W.A. Goddard III & A. Strachan.
Journal of Physical Chemistry B
115 (20):6534–6540 (2011)
926. Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics.
L. Liu; C. Bai; H. Sun & W.A. Goddard III.
Journal of Physical Chemistry A
115 (19):4941–4950 (2011)
925. First Principles Study of the Ignition Mechanism for Hypergolic Bipropellants: N,N,N’,N’-Tetramethylethylenediamine (TMEDA) and N,N,N’,N’-Tetramethylmethylenediamine (TMMDA) with Nitric Acid.
W.-G. Liu; S. Dasgupta; S.V. Zybin & W.A. Goddard III.
Journal of Physical Chemistry A
115 (20):5221–5229 (2011)
924. Interactions of Poly(amidoamine) Dendrimers with Human Serum Albumin: Binding Constants and Mechanisms.
J. Giri; M.S. Diallo; A.J. Simpson; Y. Liu; W.A. Goddard III; R. Kumar & G.C. Woods.
ACS Nano
5 (5):3456–3468 (2011)
923. Predicted structures of agonist and antagonist bound complexes of adenosine A_3 receptor.
S.-K. Kim; L. Riley; R. Abrol; K.A. Jacobson & W.A. Goddard III.
Proteins
79 (6):1878–1897 (2011)
922. Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2?-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange.
K.J.H. Young; K.S. Lokare; C.H. Leung; M.-J. Cheng; R.J. Nielsen; N.A. Petasis; W.A. Goddard III & R.A. Periana.
Journal of Molecular Catalysis A: Chemical
339 (1–2):17–23 (2011)
921. The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory.
M.-J. Cheng; R.J. Nielsen; J. Tahir-Kheli & W.A. Goddard III.
Physical Chemistry Chemical Physics
13 (20):9831–9838 (2011)
920. Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines.
A.Z. Gonz�lez; D. Benitez; E. Tkatchouk; W.A. Goddard III & F.D. Toste.
Journal of the American Chemical Society
133 (14):5500–5507 (2011)
919. Alkyl Polyglycoside/1-Naphthol Formulations: A Case Study of Surfactant Enhanced Oil Recovery.
S. Iglauer; Y. Wu; P. Shuler; Y. Tang & W.A. Goddard III.
Tenside Surfactants Detergents
48 (2):121–126 (2011)
918. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface.
D. Raymand; A.C.T. van Duin; W.A. Goddard III; K. Hermansson & D. Spångberg.
Journal of Physical Chemistry C
115 (17):8573–8579 (2011)
917. Functionalization of Rhenium Aryl Bonds by O-Atom Transfer.
S.M. Bischof; M.-J. Cheng; R.J. Nielsen; T.B. Gunnoe; W.A. Goddard III & R.A. Periana.
Organometallics
30 (8):2079–2082 (2011)
916. An Unusual Hydrogen Migration/C?H Activation Reaction with Group 3 Metals.
B.N. Williams; D. Benitez; K.L. Miller; E. Tkatchouk; W.A. Goddard III & P.L. Diaconescu.
Journal of the American Chemical Society
133 (13):4680–4683 (2011)
915. Thermodynamics of d-dimensional hard sphere fluids confined to micropores.
H. Kim; W.A. Goddard; K.H. Han; C. Kim; E.K. Lee; P. Talkner & P. Häenggi.
J. Chem. Phys.
134 (11):Art. No. 114502 (2011) DOI:
10.1063/1.3564917
914. Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts.
Y. Sha; T.H. Yu; B.V. Merinov; P. Shirvanian & W.A. Goddard III.
Journal of Physical Chemistry Letters
2 (6):572–576 (2011)
913. Electronic Structures of Group 9 Metallocorroles with Axial Ammines.
S.S. Dong; R.J. Nielsen; J.H. Palmer; H.B. Gray; Z. Gross; S. Dasgupta & W.A. Goddard III.
Inorganic Chemistry
50 (3):764–770 (2011)
912. Electronic-Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations.
M. Huang; T.A. Pascal; H. Kim; W.A. Goddard III & J.R. Greer.
Nano Letters
11 (3):1241–1246 (2011)
911. Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors.
S.-K. Kim; Y. Li; R. Abrol; J. Heo & W.A. Goddard III.
Journal of Chemical Information and Modeling
51 (2):420–433 (2011)
910. Donor-Acceptor Oligorotaxanes Made to Order.
S. Basu; A. Coskun; D.C. Friedman; M.A. Olson; D. Ben�tez; E. Tkatchouk; G. Barin; J. Yang; A.C. Fahrenbach; W.A. Goddard III & J.F. Stoddart.
Chemistry-A European Journal
17 (7):2107–2119 (2011)
909. Improved H_2 Storage in Zeolitic Imidazolate Frameworks Using Li^+, Na^+, and K^+ Dopants, with an Emphasis on Delivery H_2 Uptake.
S.S. Han; S.-H. Choi & W.A. Goddard III.
Journal of Physical Chemistry C
115 (8):3507–3512 (2011)
908. Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism.
H. Kim; S.S. Jang; R.A. Kiehl & W.A. Goddard.
Journal of Physical Chemistry C
115 (9):3722–3730 (2011)
907. Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading.
B. Arman; Q. An; S.N. Luo; T.G. Desai; D.L. Tonks; T. Çağin & W.A. Goddard III.
J. Appl. Phys.
109 (1):Art. No. 013503 (2011) DOI:
10.1063/1.3524559
906. Composition dependence of glass forming propensity in al-ni alloys.
G. Zhang; Q. An & W.A. Goddard III.
Journal of Physical Chemistry C
115 (5):2320–2331 (2011)
905. Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center.
S.R. Golisz; T.B. Gunnoe; W.A. Goddard III; J.T. Groves & R.A. Periana.
Catalysis Letters
141 (2):213–221 (2011)
904. Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics.
T.A. Pascal; S.-T. Lin & W.A. Goddard III.
Physical Chemistry Chemical Physics
13 (1):169–181 (2011)
903. Mechanically Stabilized Tetrathiafulvalene Radical Dimers.
A. Coskun; J.M. Spruell; G. Barin; A.C. Fahrenbach; R.S. Forgan; M.T. Colvin; R. Carmieli; D. Ben�tez; E. Tkatchouk; D.C. Friedman; A.A. Sarjeant; M.R. Wasielewski; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
133 (12):4538–4547 (2011)
902. Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines.
S. Iglauer; Y. Wu; P. Shuler; Y. Tang & W.A. Goddard III.
J. Pet. Sci. Eng.
75 (3–4):304–311 (2011) DOI:
10.1016/j.petrol.2010.11.025
2010
901. Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations.
S.V. Zybin; W.A. Goddard III; P. Xu; A.C.T. van Duin & A.P. Thompson.
Appl. Phys. Lett.
96 (8):Art. No. 081918 (2010) DOI:
10.1063/1.3323103
900. Mechanically bonded macromolecules.
L. Fang; M.A. Olson; D. Benítez; E. Tkatchouk; W.A. Goddard III & J.F. Stoddart.
Chem. Soc. Rev.
39 (1):17–29 (2010) DOI:
10.1039/b917901a
899. Benzene C-H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study.
S.M. Bischof; D.H. Ess; S.K. Meier; J. Oxgaard; R.J. Nielsen; G. Bhalla; W.A. Goddard III & R.A. Periana.
Organometallics
29 (4):742–756 (2010)
898. Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates.
H.T. Maune; S. Han; R.D. Barish; M. Bockrath; W.A. Goddard III; P.W.K. Rothemund & E. Winfree.
Nature Nanotechnology
5 (1):61–66 (2010)
897. Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective.
D.H. Ess; T.B. Gunnoe; T.R. Cundari; W.A. Goddard III & R.A. Periana.
Organometallics
29 (24):6801–6815 (2010)
896. Electrophilic, Ambiphilic, and Nucleophilic C-H Bond Activation: Understanding the Electronic Continuum of C-H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions.
D.H. Ess; W.A. Goddard III & R.A. Periana.
Organometallics
29 (23):6459–6472 (2010)
895. Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells: Identification of Critical Mutations That Prevent E. coli Meningitis.
T.A. Pascal; R. Abrol; R. Mittal; Y. Wang; N.V. Prasadarao & W.A. Goddard III.
Journal of Biological Chemistry
285 (48):37753–37761 (2010)
894. Competing, Coverage-Dependent Decomposition Pathways for C_2H_y Species on Nickel (111).
J.E. Mueller; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
114 (47):20028–20041 (2010)
893. ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst.
W.A. Goddard III; J.E. Mueller; K. Chenoweth & A.C.T. van Duin.
Catalysis Today
157 (1–4):71–76 (2010)
892. Alkyl Polyglycoside-Sorbitan Ester Formulations for Improved Oil Recovery.
Y. Wu; S. Iglauer; P. Shuler; Y. Tang & W.A. Goddard III.
Tenside Surfactants Detergents
47 (5):280–287 (2010)
891. A Molecular-Rotor Device for Nonvolatile High-Density Memory Applications.
M. Xue; S. Kabehie; A.Z. Stieg; E. Tkatchouk; D. Benitez; W.A. Goddard III; J.I. Zink & K.L. Wang.
IEEE Electron Device Letters
31 (9):1047–1049 (2010)
890. Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells.
Y.S. Shin; H. Ahmad; Q. Shi; H. Kim; T.A. Pascal; R. Fan; W.A. Goddard III & J.R. Heath.
ChemPhysChem
11 (14):3063–3069 (2010)
889. Radically enhanced molecular recognition.
A. Trabolsi; N. Khashab; A.C. Fahrenbach; D.C. Friedman; M.T. Colvin; K.K. Cotí; D. Benítez; E. Tkatchouk; J.-C. Olsen; M.E. Belowich; R. Carmielli; H.A. Khatib; W.A. Goddard III; M.R. Wasielewski & J.F. Stoddart.
Nat. Chem.
2 (1):42–49 (2010) DOI:
10.1038/nchem.479
888. Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family.
I. Ohno; G. Eibl; I. Odinkova; M. Edderkaoui; R.D. Damoiseaux; M. Yazbec; R. Abrol; W.A. Goddard III; O. Yokosuka; S.J. Pandol & A.S. Gukovskaya.
American Journal of Physiology. Gastrointestinal and Liver Physiology
298 (1):G63–G73 (2010)
887. Mechanistic Study of Gold(I)-Catalyzed Intermolecular Hydroamination of Allenes.
J.Z. Wang; D. Benitez; E. Tkatchouk; W.A. Goddard III & F.D. Toste.
Journal of the American Chemical Society
132 (37):13064–13071 (2010)
886. Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes.
D.C. Powers; D. Benitez; E. Tkatchouk; W.A. Goddard III & T. Ritter.
J. Am. Chem. Soc.
132 (40):14092–14103 (2010)
885. Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite.
T.A. Pascal; N. Karasawa & W.A. Goddard III.
J. Chem. Phys.
133 (13):Art. No. 134114 (2010) DOI:
10.1063/1.3456543
884. Contact Resistance for “End-Contacted” Metal-Graphene and Metal-Nanotube Interfaces from Quantum Mechanics.
Y. Matsuda; W.-Q. Deng & W.A. Goddard III.
Journal of Physical Chemistry C
114 (41):17845–17850 (2010)
883. Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment.
J.L. Mendoza-Cortés; S.S. Han; H. Furukawa; O.M. Yaghi & W.A. Goddard III.
Journal of Physical Chemistry A
114 (40):10824–10833 (2010)
882. Definitive Band Gaps for Single-Wall Carbon Nanotubes.
Y. Matsuda; J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters
1 (19):2946–2950 (2010)
881. Prediction of the Three-Dimensional Structure for the Rat Urotensin?II Receptor, and Comparison of the Antagonist Binding Sites and Binding Selectivity between Human and Rat Receptors from Atomistic Simulations.
S.-K. Kim; Y. Li; C. Park; R. Abrol & W.A. Goddard III.
ChemMedChem
5 (9):1594–1608 (2010)
880. Highly stable tetrathiafulvalene radical dimers in [3]catenanes.
J.M. Spruell; A. Coskun; D.C. Friedman; R.S. Forgan; A.A. Sarjeant; A. Trabolsi; A.C. Fahrenbach; G. Barin; W.F. Paxton; S.K. Dey; M.A. Olson; D. Benítez; E. Tkatchouk; M.T. Colvin; R. Carmielli; S.T. Caldwell; G.M. Rosair; S.G. Hewage; F. Duclairoir; J.L. Seymour; A.M.Z. Slawin; W.A. Goddard III; M.R. Wasielewski; G. Cooke & J.F. Stoddart.
Nature Chemistry
2 (10):870–879 (2010)
879. Acceleration of Nucleophilic CH Activation by Strongly Basic Solvents.
B.G. Hashiguchi; K.J.H. Young; M. Yousufuddin; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
132 (36):12542–12545 (2010)
878. Ultra-elastic and inelastic impact of Cu nanoparticles.
L.B. Han; Q. An; S.N. Luo & W.A. Goddard III.
Materials Letters
64 (20):2230–2232 (2010)
877. Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations.
S. Pudar; J. Oxgaard & W.A.I. Goddard.
Journal of Physical Chemistry C
114 (37):15678–15694 (2010)
876. First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals.
Y. Liu & W.A. Goddard III.
Journal of Physical Chemistry Letters
1 (17):2550–2555 (2010)
875. Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases.
A.C.T. van Duin; V.S. Bryantsev; M.S. Diallo; W.A. Goddard III; O. Rahaman; D.J. Doren; D. Raymand & K. Hermansson.
Journal of Physical Chemistry A
114 (35):9507–9514 (2010)
874. Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes.
R.L. LaLonde; W.E. Brenzovich Jr.; D. Benitez; E. Tkatchouk; K. Kelley; W.A. Goddard III & F.D. Toste.
Chemical Science
1 (2):226–233 (2010)
873. Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane.
C. Wang; M.A. Olson; L. Fang; D. Ben�tez; E. Tkatchouk; S. Basu; A.N. Basuray; D. Zhang; D. Zhu; W.A. Goddard III & J.F. Stoddart.
Proceedings of the National Academy of Sciences of the United States of America
107 (32):13991–13996 (2010)
872. Time dependent behavior of a localized electron at a heterojunction boundary of graphene.
M.S. Jang; H. Kim; H.A. Atwater & W.A. Goddard III.
Appl. Phys. Lett.
97 (4):Art. No. 043504 (2010) DOI:
10.1063/1.3454909
871. Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: C-C Bond Formation through Bimolecular Reductive Elimination.
W.E. Brenzovich Jr.; D. Benitez; A.D. Lackner; H.P. Shunatona; E. Tkatchouk; W.A. Goddard III & F. ?Dea. Toste.
Angewandte Chemie International Edition
49 (32):5519–5522 (2010)
870. Branched Alkyl Alcohol Propoxylated Sulfate Surfactants for Improved Oil Recovery.
Y. Wu; S. Iglauer; P. Shuler; Y. Tang & W.A. Goddard III.
Tenside Surfactants Detergents
47 (3):152–161 (2010)
869. Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry.
H.I. Kim; H. Kim; Y.S. Shin; L.W. Beegle; W.A. Goddard; J.R. Heath; I. Kanik & J.L. Beauchamp.
Journal of Physical Chemistry B
114 (29):9496–9503 (2010)
868. Zeolitic imidazolate frameworks as H2 adsorbents: Ab initio based grand canonical Monte Carlo simulation.
S.S. Han; S.-H. Choi & W.A. Goddard III.
Journal of Physical Chemistry C
114 (27):12039–12047 (2010)
867. Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics.
T.H. Yu; Y. Sha; B.V. Merinov & W.A. Goddard III.
Journal of Physical Chemistry C
114 (26):11527–11533 (2010)
866. Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations.
S.-T. Lin; P.K. Maiti & W.A. Goddard III.
Journal of Physical Chemistry B
114 (24):8191–8198 (2010)
865. First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies.
A. Jaramillo-Botero; M. Blanco; Y. Li; G. McGuinness & W.A. Goddard III.
Journal of Computational and Theoretical Nanoscience
7 (7):1238–1256 (2010)
864. Water adsorption on stepped ZnO surfaces from MD simulation.
D. Raymand; A.C.T. van Duin; D. Spångberg; W.A. Goddard III & K. Hermansson.
Surface Science
604 (9–10):741–752 (2010)
863. Carbon-Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes.
M.-J. Cheng; R.J. Nielsen; M. Ahlquist & W.A. Goddard III.
Organometallics
29 (9):2026–2033 (2010)
862. Generalized valence bond wave functions in quantum Monte Carlo.
A.G. Anderson & W.A. Goddard III.
J. Chem. Phys.
132 (16):Art. No. 164110 (2010) DOI:
10.1063/1.3377091
861. Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction.
Y. Sha; T.H. Yu; Y. Liu; B.V. Merinov & W.A. Goddard III.
Journal of Physical Chemistry Letters
1 (5):856–861 (2010)
860. Universal Properties of Cuprate Superconductors: T_c Phase Diagram, Room-Temperature Thermopower, Neutron Spin Resonance, and STM Incommensurability Explained in Terms of Chiral Plaquette Pairing.
J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters
1 (8):1290–1295 (2010)
859. Analysis of the Influence of Alkyl Polyglycoside Surfactant and Cosolvent Structure on Interfacial Tension in Aqueous Formulations versus n-Octane.
S. Iglauer; Y. Wu; P. Shuler; Y. Tang & W.A. Goddard III.
Tenside Surfactants Detergents
47 (2):87–97 (2010)
858. Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure.
W.A. Goddard III; S.-K. Kim; Y. Li; B. Trzaskowski; A.R. Griffith & R. Abrol.
Journal of Structural Biology
170 (1):10–20 (2010)
857. New surfactant classes for enhanced oil recovery and their tertiary oil recovery potential.
S. Iglauer; Y. Wu; P. Shuler; Y. Tang & W.A. Goddard III.
Journal of Petroleum Science and Engineering
71 (1–2):23–29 (2010)
856. Addition/Correction: Mechanism of C−F Reductive Elimination from Palladium(IV) Fluorides.
T. Furuya; D. Benitez; E. Tkatchouk; A.E. Strom; P. Tang; W.A. Goddard III & T. Ritter.
Journal of the American Chemical Society
132 (16):5922–5922 (2010) DOI:
10.1021/ja102348w
855. Mechanism of C?F Reductive Elimination from Palladium(IV) Fluorides.
T. Furuya; D. Benitez; E. Tkatchouk; A.E. Strom; P. Tang; W.A. Goddard III & T. Ritter.
Journal of the American Chemical Society
132 (11):3793–3807 (2010)
854. Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition.
J.E. Mueller; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
114 (12):5675–5685 (2010)
853. Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations.
S.S. Han; T.H. Yu; B.V. Merinov; A.C.T. van Duin; R. Yazami & W.A. Goddard III.
Chemistry of Materials
22 (6):2142–2154 (2010)
852. Nanoimmiscibility: Selective Absorption of Liquid Methanol-Water Mixtures in Carbon Nanotubes.
Y. Liu; S. Consta & W.A. Goddard III.
Journal of Nanoscience and Nanotechnology
10 (6):3834–3843 (2010)
851. Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel.
J.E. Mueller; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
114 (11):4939–4949 (2010)
850. Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling.
J.-M. Martin; M.-I. De Barros Bouchet; C. Matta; Q. Zhang; W.A. Goddard III; S. Okuda & T. Sagawa.
Journal of Physical Chemistry C
114 (11):5003–5011 (2010)
849. Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride.
O. Rahaman; A.C.T. van Duin; V.S. Bryantsev; J.E. Mueller; S.D. Solares; W.A. Goddard III & D.J. Doren.
Journal of Physical Chemistry A
114 (10):3556–3568 (2010)
848. Stoddart-Heath [2]Rotaxane Molecular Switch Made Simple: A Density Functional Theory Study on Model Junction Devices.
Y.H. Jang & W.A. Goddard III.
Journal of Physical Chemistry C
114 (10):4611–4616 (2010)
847. Oxidation of Thiol Anchor Groups in Molecular Junction Devices: A Density Functional Theory Study.
Y.H. Jang & W.A. Goddard III.
Journal of Physical Chemistry C
114 (10):4646–4651 (2010)
846. Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes.
K.L. Miller; B.N. Williams; D. Benitez; C.T. Carver; K.R. Ogilby; E. Tkatchouk; W.A. Goddard III & P.L. Diaconescu.
Journal of the American Chemical Society
132 (1):342–355 (2010)
845. Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System.
H.I. Kim; H. Kim; Y.S. Shin; L.W. Beegle; S.S. Jang; E.L. Neidholdt; W.A. Goddard III; J.R. Heath; I. Kanik & J.L. Beauchamp.
Journal of the American Chemical Society
132 (7):2254–2263 (2010)
844. Computational Modeling of Structure-Function of G Protein-Coupled Receptors with Applications for Drug Design.
Y.Y. Li; T.J. Hou & W.A. Goddard III.
Current Medicinal Chemistry
17 (12):1167–1180 (2010)
843. Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers.
C.F. Sanz-Navarro; P.-O. Astrand; D. Chen; M. Rønning; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
114 (8):3522–3530 (2010)
842. Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach.
J.G.O. Ojwang; S. Chaudhuri; A.C.T. van Duin; Y.J. Chabal; J.-F. Veyan; R. van Santen; G.J. Kramer & W.A. Goddard III.
J. Chem. Phys.
132 (8):Art. No. 084509 (2010) DOI:
10.1063/1.3302813
2000s
2009
841. Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel.
K. Chenoweth; A.C.T. van Duin; S. Dasgupta & W.A. Goddard III.
Journal of Physical Chemistry A
113 (9):1740–1746 (2009)
840. Multiscale-multiparadigm modeling and simulation of nanometer scale systems and processes for nanomedical applications.
A. Jaramillo-Botero; R. Abrol; A. van Duin & W.A. Goddard III.
Nanomedicine: A Systems Engineering Approach 245–300 (2009)
839. Functionally Rigid and Degenerate Molecular Shuttles.
I. Yoon; D. Benítez; Y.-L. Zhao; O.Š. Miljanić; S.-Y. Kim; E. Tkatchouk; K.C.-F. Leung; S.I. Khan; W.A. Goddard III & J.F. Stoddart.
Chemistry: A European Journal
15 (5):1115–1122 (2009)
838. Mechanisms of Auger-induced chemistry derived from wave packet dynamics.
J.T. Su & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
106 (4):1001–1005 (2009)
837. Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation.
H. Kim; W.-Q. Deng; W.A. Goddard III; S.S. Jang; M.E. Davis & Y. Yan.
Journal of Physical Chemistry C
113 (3):819–826 (2009)
836. Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics.
B.V. Merinov & W.A. Goddard III.
J. Chem. Phys.
130 (19):Art. No. 194707 (2009) DOI:
10.1063/1.3122984
835. Equilibrium ^2H/^1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers.
Y.M. Wang; A.L. Sessions; R.J. Nielsen & W.A. Goddard III.
Geochimica et Cosmochimica Acta
73 (23):7076–7086 (2009)
834. Equilibrium ^2H/^1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations.
Y. Wang; A.L. Sessions; R.J. Nielsen & W.A. Goddard III.
Geochimica et Cosmochimica Acta
73 (23):7060–7075 (2009)
833. The dynamics of highly excited electronic systems: Applications of the electron force field.
J.T. Su & W.A. Goddard III.
J. Chem. Phys.
131 (24):Art. No. 244501 (2009) DOI:
10.1063/1.3272671
832. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures.
E. Salmon; A.C.T. van Duin; F. Lorant; P.-M. Marquaire & W.A. Goddard III.
Organic Geochemistry
40 (12):1195–1209 (2009)
831. Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey.
K. Chenoweth; D. Chenoweth & W.A.I. Goddard.
Organic and Biomolecular Chemistry
7 (24):5255–5258 (2009)
830. Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts.
M. Ahlquist; R.J. Nielsen; R.A. Periana & W.A. Goddard III.
Journal of the American Chemical Society
131 (47):17110–17115 (2009)
829. Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements.
W. Guo; J.L. Mosenfelder; W.A. Goddard III & J.M. Eiler.
Geochimica et Cosmochimica Acta
73 (24):7203–7225 (2009)
828. Structures, Energetics, and Reaction Barriers for CH_x Bound to the Nickel (111) Surface.
J.E. Mueller; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
113 (47):20290–20306 (2009)
827. On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions.
D. Benitez; E. Tkatchouk; A.Z. Gonzalez; W.A. Goddard III & F.D. Toste.
Organic Letters
11 (21):4798–4801 (2009)
826. Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry.
H.I. Kim; H. Kim; E.S. Pang; E.K. Ryu; L.W. Beegle; J.A. Loo; W.A. Goddard III & I. Kanik.
Analytical Chemistry
81 (20):8289–8297 (2009)
825. Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations.
L. Zhang; S.V. Zybin; A.C.T. van Duin; S. Dasgupta; W.A. Goddard III & E.M. Kober.
Journal of Physical Chemistry A
113 (40):10619–10640 (2009)
824. Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis.
S. Wang; N. Amornwittawat; V. Juwita; Y. Kao; J.G. Duman; T.A. Pascal; W.A. Goddard III & X. Wen.
Biochemistry
48 (40):9696–9703 (2009)
823. The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst.
K. Chenoweth; A.C.T. van Duin & W.A. Goddard III.
Angewandte Chemie International Edition
48 (41):7630–7634 (2009)
822. Heterolytic Benzene C?H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen?Deuterium Exchange, and Density Functional Study.
S.K. Meier; K.J.H. Young; D.H. Ess; W.J. Tenn III; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Organometallics
28 (18):5293–5304 (2009)
821. Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins with azidonorleucine in vivo.
I.C. Tanrikulu; E. Schmitt; Y. Mechulam; W.A. Goddard III & D.A. Tirrell.
Proceedings of the National Academy of Sciences of the United States of America
106 (36):15285–15290 (2009)
820. Room temperature negative differential resistance of a monolayer molecular rotor device.
M. Xue; S. Kabehie; A.Z. Stieg; E. Tkatchouk; D. Benitez; R.M. Stephenson; W.A. Goddard III; J.I. Zink & K.L. Wang.
Appl. Phys. Lett.
95 (9):Art. No. 093503 (2009) DOI:
10.1063/1.3222861
819. A Push-Button Molecular Switch.
J.M. Spruell; W.F. Paxton; J.-C. Olsen; D. Ben�tez; E. Tkatchouk; C.L. Stern; A. Trabolsi; D.C. Friedman; W.A. Goddard III & J.F. Stoddart.
Journal of the American Chemical Society
131 (32):11571–11580 (2009)
818. Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation.
D.H. Ess; R.J. Nielsen; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
131 (33):11686–11668 (2009)
817. A bonding model for gold(I) carbene complexes.
D. Benitez; N.D. Shapiro; E. Tkatchouk; Y. Wang; W.A. Goddard III & F.D. Toste.
Nature Chemistry
1 (6):482–486 (2009)
816. A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory.
Y. Liu & W.A. Goddard III.
Materials Transactions
50 (7):1664–1670 (2009)
815. Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models.
V.S. Bryantsev; M.S. Diallo & W.A. Goddard III.
Journal of Physical Chemistry A
113 (34):9559–9567 (2009)
814. Reaction of Group III Biheterocyclic Complexes.
C.T. Carver; D. Benitez; K.L. Miller; B.N. Williams; E. Tkatchouk; W.A. Goddard III & P.L. Diaconescu.
Journal of the American Chemical Society
131 (29):10269–10278 (2009)
813. Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field.
L. Zhang; A.C.T. van Duin; S.V. Zybin & W.A. Goddard III.
Journal of Physical Chemistry B
113 (31):10770–10778 (2009)
812. Parametrization of a reactive force field for aluminum hydride.
J.G.O. Ojwang; R.A. van Santen; G.J. Kramer; A.C.T. van Duin & W.A. Goddard III.
J. Chem. Phys.
131 (4):Art. No. 044501 (2009) DOI:
10.1063/1.3182853
811. Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes.
T. Sajoto; P.I. Djurovich; A.B. Tamayo; J. Oxgaard; W.A. Goddard III & M.E. Thompson.
Journal of the American Chemical Society
131 (28):9813–9822 (2009)
810. First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors.
S.-H. Wen; A. Li; J. Song; W.-Q. Deng; K.-L. Han & W.A. Goddard III.
Journal of Physical Chemistry B
113 (26):8813–8819 (2009)
809. Partitioning of Poly(amidoamine) Dendrimers between n-Octanol and Water.
J. Giri; M.S. Diallo; W.A. Goddard III; N.F. Dalleska; X. Fang & Y. Tang.
Environmental Science and Technology
43 (13):5123–5129 (2009)
808. Prediction of the Size Distributions of Methanol-Ethanol Clusters Detected in VUV Laser/Time-of-flight Mass Spectrometry.
Y. Liu; S. Consta; Y. Shi; R.H. Lipson & W.A. Goddard III.
Journal of Physical Chemistry A
113 (25):6865–6875 (2009)
807. Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field.
D. Jiang; A.C.T. van Duin; W.A. Goddard III & S. Dai.
Journal of Physical Chemistry A
113 (25):6891–6894 (2009)
806. Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive.
W.-G. Liu; S.V. Zybin; S. Dasgupta; T.M. Klaptke & W.A. Goddard III.
Journal of the American Chemical Society
131 (22):7490–7491 (2009)
805. Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylase.
A. Darwanto; J.A. Theruvathu; J.L. Sowers; D.K. Rogstad; T.A. Pascal; W.A. Goddard III & L.C. Sowers.
Journal of Biological Chemistry
284 (23):15835–15846 (2009)
804. Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks.
S.S. Han; J.L. Mendoza-Cortés & W.A. Goddard III.
Chemical Society Reviews
38 (5):1460–1476 (2009)
803. Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability.
K.J.H. Young; J. Oxgaard; D.H. Ess; S.K. Meier; T. Stewart; W.A. Goddard III & R.A. Periana.
Chemical Communications
2009 (22):3270–3272 (2009)
802. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics.
Y. Zhang; X. Xu & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
106 (13):4963–4968 (2009)
801. Coupling of Raman radial breathing modes in double-wall carbon nanotubes and bundles of nanotubes.
S. Han & W.A. Goddard III.
Journal of Physical Chemistry B
113 (20):7199–7204 (2009)
800. Rigidity-stability relationship in interlocked model complexes containing phenylene-ethynylene-based disubstituted naphthalene and benzene.
I. Yoon; D. Benítez; O.?. Miljanic; Y.-L. Zhao; E. Tkatchouk; W.A. Goddard III & J.F. Stoddart.
Crystal Growth and Design
9 (5):2300–2309 (2009)
799. Conformational analysis of olefin-carbene ruthenium metathesis catalysts.
D. Benitez; E. Tkatchouk & W.A. Goddard III.
Organometallics
28 (8):2643–2645 (2009)
798. Structure of polyamidoamide dendrimers up to limiting generations : a mesoscale description.
P.K. Maiti; Y. Li; T. Çağin & W.A. Goddard III.
J. Chem. Phys.
130 (14):Art. No. 144902 (2009) DOI:
10.1063/1.3105338
797. Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters.
V.S. Bryantsev; M.S. Diallo; A.C.T. van Duin & W.A. Goddard III.
Journal of Chemical Theory and Computation
5 (4):1016–1026 (2009)
796. Alkyl polyglycoside surfactant-alcohol cosolvent formulations for improved oil recovery.
S. Iglauer; Y. Wu; P. Shuler; Y. Tang & W.A. Goddard III.
Colloids and Surfaces A
339 (1–3):48–59 (2009)
795. C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium.
M. Ahlquist; R.A. Periana & W.A. Goddard III.
Chemical Communications
17 2373–2375 (2009)
794. Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV).
W.J. Tenn III; B.L. Conley; C.H. Hovelmann; M. Ahlquist; R.J. Nielsen; D.H. Ess; J. Oxgaard; S.M. Bischof; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
131 (7):2466–2468 (2009)
793. PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling.
Y. Liu; V.S. Bryantsev; M.S. Diallo & W.A. Goddard III.
Journal of the American Chemical Society
131 (8):2798–2799 (2009)
792. Mechanism for Activation of Molecular Oxygen by cis- and trans-(Pyridine)_2Pd(OAc)H: Pd^0 versus Direct Insertion.
J.M. Keith & W.A. Goddard III.
Journal of the American Chemical Society
131 (4):1416–1425 (2009)
791. Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis.
I.C. Stewart; D. Benitez; D.J. O’Leary; E. Tkatchouk; M.W. Day; W.A. Goddard III & R.H. Grubbs.
Journal of the American Chemical Society
131 (5):1931–1938 (2009)
790. The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors.
J. Tahir-Kheli & W.A. Goddard III.
Chemical Physics Letters
472 (4–6):153–165 (2009)
789. Comment on “Mechanism and Kinetics of the Wacker Process : a quantum mechanical approach.”
J.A. Keith; R.J. Nielsen; J. Oxgaard; W.A. Goddard III & P.M. Henry.
Organometallics
28 (6):1618–1619 (2009)
788. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field.
E. Salmon; A.C.T. van Duin; F. Lorant; P.-M. Marquaire & W.A. Goddard III.
Organic Geochemistry
40 (3):416–427 (2009)
787. Addition of H2O and O2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations.
C.M. Leavitt; V.S. Bryantsev; W.A. de Jong; M.S. Diallo; W.A. Goddard III; G.S. Groenewald & M.J. Van Stipdonk.
J. Phys. Chem. A
113 (11):2350–2358 (2009) DOI:
10.1021/jp807651c
786. Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices.
H. Kim; W.A. Goddard III; S.S. Jang; W.R. Dichtel; J.R. Heath & J.F. Stoddart.
Journal of Physical Chemistry A
113 (10):2136–2143 (2009)
2008
785. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
K. Chenoweth; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry A
112 (5):1040–1053 (2008)
784. Manager–worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks.
M.T. Feldmann; J.C. Cummings; D.R. Kent; R.P. Muller & W.A. Goddard.
Journal of Computational Chemistry
29 (1):8–16 (2008) DOI:
10.1002/jcc.20836
783. Superlubricity and tribochemistry of polyhydric alcohols.
C. Matta; L. Joly-Pottuz; M.I. De Barros Bouchet; J.M. Martin; M. Kano; Q. Zhang & W.A. Goddard III.
Physical Review B
78 (8):Art. No. 085436 (2008)
782. Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations.
H. Abou-Rachid; Y. Song; A. Hu; S. Dudiy; S.V. Zybin & W.A. Goddard III.
Journal of Physical Chemistry A
112 (46):11914–11920 (2008)
781. Silicon nanowires as efficient thermoelectric materials.
A.I. Boukai; Y. Bunimovich; J. Tahir-Kheli; J.-K. Yu; W.A. Goddard III & J.R. Heath.
Nature
451 (7175):168–171 (2008)
780. Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field.
J.G.O. Ojwang’; R. van Santen; G.J. Kramer; A.C.T. van Duin & W.A. Goddard III.
Journal of Chemical Physics
129 (24):Art. No. 244506 (2008)
779. Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit.
C. Yam; Y. Mo; F. Wang; X. Li; G. Chen; X. Zheng; Y. Matsuda; J. Tahir-Kheli & W.A. Goddard III.
Nanotechnology
19 (49):Art. No. 495203 (2008) DOI:
10.1088/0957-4484/19/49/495203
778. The Mechanism by Which Ionic Liquids Enable Shilov-Type CH Activation in an Oxidizing Medium.
Z. Xu; J. Oxgaard & W. Goddard.
Organometallics
27 (15):3770–3773 (2008)
777. Mechanisms of base selection by the E.coli mispaired uracil glycosylase.
P. Liu; J.A. Theruvathu; A. Darwanto; V. Valinluck Lao; T. Pascal; W. Goddard III & L.C. Sowers.
Journal of Biological Chemistry
283 (14):8829–8836 (2008)
776. Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements.
V.W.T. Kam & W.A. Goddard III.
Journal of Chemical Theory and Computation
4 (12):2160–2169 (2008)
775. Transition state energy decomposition study of acetate-assisted and internal electrophilic substitution C?H bond activation by (acac-O,O)_2Ir(X) complexes (X = CH_3COO, OH).
D.H. Ess; S.M. Bischof; J. Oxgaard; R.A. Periana & W.A. Goddard III.
Organometallics
27 (24):6440–6445 (2008)
774. Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR).
D. Benitez; E. Tkatchouk & W.A. Goddard III.
Chemical Communications
2008 (46):6194–6196 (2008)
773. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111).
B. Liu; M.T. Lusk; J.F. Ely; A.C.T. van Duin & W.A. Goddard III.
Molecular Simulation
34 (10–15):967–972 (2008)
772. Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations.
C. George; H. Yoshida; W.A. Goddard III; S.S. Jang & Y.-H. Kim.
Journal of Physical Chemistry B
112 (47):14888–14897 (2008)
771. The Predicted Binding Site and Dynamics of Peptide Inhibitors to the Methuselah GPCR from Drosophila melanogaster.
J. Heo; W.W. Ja; S. Benzer & W.A. Goddard III.
Biochemistry
47 (48):12740–12749 (2008)
770. Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH.
J.G.O. Ojwang’; R. van Santen; G.J. Kramer; A.C.T. van Duin & W.A. Goddard III.
Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), Held in Corfu, Greece, 16?20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering, T.E. Simos, G. Maroulis, G. Psihoyios and C. Psihoyios, Ed. American Institute of Physics,pp.23–27
769. Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts.
W.A. Goddard III; K. Chenoweth; S. Pudar; A.C.T. van Duin & M.-J. Cheng.
Topics in Catalysis
50 (1–4):2–18 (2008)
768. Recent advances in selective oxidation catalysis.
R.K. Grasselli & W.A. Goddard III.
Topics in Catalysis
50 (1–4):1–1 (2008)
767. Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules.
D. Benitez; E. Tkatchouk; I. Yoon; J.F. Stoddart & W.A. Goddard III.
Journal of the American Chemical Society
130 (45):14928–14929 (2008)
766. The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists.
J.K. Bray & W.A. Goddard III.
Journal of Molecular Graphics and Modelling
27 (1):66–81 (2008)
765. Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state.
B.L. Conley; S.K. Ganesh; J.M. Gonzales; D.H. Ess; R.J. Nielsen; V.R. Ziatdinov; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Angewandte Chemie International Edition
47 (41):7849–7852 (2008)
764. An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations.
D.R. Fisher; D.R. Kent IV; M.T. Feldmann & W.A. Goddard III.
Journal of Computational Chemistry
29 (14):2335–2343 (2008)
763. Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model.
V.S. Bryantsev; M.S. Diallo; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry A
112 (38):9104–9112 (2008)
762. Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts.
K. Chenoweth; A.C.T. van Duin; P. Persson; M.-J. Cheng; J. Oxgaard & W.A. Goddard III.
Journal of Physical Chemistry C
112 (37):14645–14654 (2008)
761. Lancifodilactone G : insights about an unusually stable enol.
D.M. Chenoweth; K. Chenoweth & W.A. Goddard III.
Journal of Organic Chemistry
73 (17):6853–6856 (2008)
760. High H2 Storage of Hexagonal Metal?Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations.
S.S. Han & W.A. Goddard III.
Journal of Physical Chemistry C
112 (35):13431–13436 (2008)
759. Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials.
S.S. Han; H. Furukawa; O.M. Yaghi & W.A. Goddard III.
Journal of the American Chemical Society
130 (35):11580–11581 (2008)
758. Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models.
V.S. Bryantsev; M.S. Diallo & W.A. Goddard III.
Journal of Physical Chemistry B
112 (32):9709–9719 (2008)
757. Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field.
C.F. Sanz-Navarro; P.-O. �strand; D. Chen; M. R�nning; A.C.T. van Duin; J.E. Mueller & W.A. Goddard III.
Journal of Physical Chemistry C
112 (33):12663–12668 (2008)
756. Development of a ReaxFF description for gold.
T.T. Jarvi; A. Kuronen; M. Hakala; K. Nordlund; A.C.T. van Duin; W.A. Goddard III & T. Jacob.
European Physical Journal B
66 (1):75–79 (2008)
755. Peptide-Nanowire Hybrid Materials for Selective Sensing of Small Molecules.
M.C. McAlpine; H.D. Agnew; R.D. Rohde; M. Blanco; H. Ahmad; A.D. Stuparu; W.A. Goddard III & J.R. Heath.
Journal of the American Chemical Society
130 (29):9583–9589 (2008)
754. Improving Contact Resistance at the Nanotube?Cu Electrode Interface Using Molecular Anchors.
Y. Matsuda; W.-Q. Deng & W.A. Goddard III.
Journal of Physical Chemistry C
112 (29):11042–11049 (2008)
753. Two-Electron Three-Centered Bond in Side-On η2 Uranyl(V) Superoxo Complexes.
V.S. Bryantsev; W.A. de Jong; K.C. Cossel; M.S. Diallo; W.A. Goddard III; G.S. Groenewold; W. Chien & M.J. Van Stipdonk.
J. Phys. Chem. A
112 (26):5777–5780 (2008) DOI:
10.1021/jp804202q
752. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations.
R. Zhu; F. Janetzko; Y. Zhang; A.C.T. van Duin; W.A. Goddard & D.R. Salahub.
Theoretical Chemistry Accounts
120 (4–6):479–489 (2008) DOI:
10.1007/s00214-008-0440-9
751. Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study.
Y.H. Jang & W.A. Goddard III.
Journal of Physical Chemistry C
112 (23):8715–8720 (2008)
750. Computational studies of the structure and function of two lipid-activated GPCRs [Extended Abstract].
R.K. Niemer; R. Abrol & W.A. Goddard III.
Journal of Receptors and Signal Transduction
28 (1–2):138–139 (2008)
749. Acid-Catalyzed Nucleophilic Aromatic Substitution: Experimental and Theoretical Exploration of a Multistep Mechanism.
M. Jacobsson; J. Oxgaard; C.-O. Abrahamsson; P.-O. Norrby; W.A. Goddard & U. Ellervik.
Chemistry - A European Journal
14 (13):3954–3960 (2008) DOI:
10.1002/chem.200701590
748. Modeling the sorption dynamics of NaH using a reactive force field.
J.G.O. Ojwang; R. van Santen; G.J. Kramer; A.C.T. van Duin & W.A. Goddard III.
J. Chem. Phys.
128 (16):Art. No. 164714 (2008) DOI:
10.1063/1.2908737
747. ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia.
A.C.T. van Duin; B.V. Merinov; S.S. Jang & W.A. Goddard III.
Journal of Physical Chemistry A
112 (14):3133–3140 (2008)
746. An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds.
Y. Wu; P.J. Shuler; M. Blanco; Y. Tang & W.A. Goddard III.
SPE Journal
13 (1):26–34 (2008)
745. Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N_2.
H. Kim; H.I. Kim; P.V. Johnson; L.W. Beegle; J.L. Beauchamp; W.A. Goddard & I. Kanik.
Analytical Chemistry
80 (6):1928–1936 (2008)
744. Dendritic Chelating Agents. 2. U(VI) Binding to Poly(amidoamine) and Poly(propyleneimine) Dendrimers in Aqueous Solutions.
M.S. Diallo; W. Arasho; J.H. Johnson & W.A. Goddard III.
Environmental Science and Technology
42 (5):1572–1579 (2008)
743. De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers.
A. Nakano; R.K. Kalia; K. Nomura; A. Sharma; P. Vashishta; F. Shimojo; A. C. T. van Duin; W.A. Goddard III; R. Biswas; D. Srivastava & L.H. Yang.
The International Journal of High Performance Computing Applications
22 (1):113–128 (2008) DOI:
10.1177/1094342007085015
742. DFT Studies on Ferroelectric Ceramics and Their Alloys: BaTiO_3, PbTiO_3, SrTiO_3, AgNbO_3, AgTaO_3, Pb_xBa_1-x TiO_3 and Sr_xBa_1-xTiO_3.
M. Uludogan; D.P. Guarin; Z.E. Gomez; T. Çağin & W.A.G. Iii.
CMES: Computer Modeling in Engineering & Sciences
24 (3):215–238 (2008) DOI:
10.3970/cmes.2008.024.215
741. Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets.
C.F. Sanz-Navarro; P.-O. �strand; D. Chen; M. R�nning; A.C.T. van Duin; T. Jacob & W.A. Goddard III.
Journal of Physical Chemistry A
112 (7):1392–1402 (2008)
740. ReaxFF Reactive Force Field for the Y-Doped BaZrO_3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems.
A.C.T. van Duin; B.V. Merinov; S.S. Han; C.O. Dorso & W.A. Goddard III.
Journal of Physical Chemistry A
112 (45):11414–11422 (2008)
739. Reply to “Comments on ‘Refinement of COSMO?SAC and the Applications.’”
S.I. Sandler; S. Wang; S.T. Lin & W.A. Goddard III.
Industrial & Engineering Chemistry Research
47 (4):1353–1354 (2008)
2007
738. Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations.
S.S. Jang; W.A. Goddard III & M.Y.S. Kalani.
Journal of Physical Chemistry B
111 (7):1729–1737 (2007)
737. Toward Electrochemically Controllable Tristable Three-Station [2]Catenanes.
T. Ikeda; S. Saha; I. Aprahamian; K.C.-F. Leung; A. Williams; W.-Q. Deng; A.H. Flood; W.A. Goddard & J.F. Stoddart.
Chemistry – An Asian Journal
2 (1):76–93 (2007) DOI:
10.1002/asia.200600355
736. Addition/Correction: Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations.
S.S. Jang; W.A. Goddard III; M.Y.S. Kalani; D. Myung & C.W. Frank.
The Journal of Physical Chemistry B
111 (51):14440–14440 (2007) DOI:
10.1021/jp079537q
735. Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M?CH_3 Bond.
J.M. Gonzales; R. DiStasio Jr.; R.A. Periana; W.A. Goddard III & J. Oxgaard.
Journal of the American Chemical Society
129 (51):15794–15804 (2007)
734. Local structure of interstitial Zn in ?-Zn_4Sb_3.
E.S. Toberer; K.A. Sasaki; C.R.I. Chisholm; S.M. Haile; W.A. Goddard III & G.J. Snyder.
Physica Status Solidi - Rapid Research Letters
1 (6):253–255 (2007)
733. Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site.
J. Heo; N. Vaidehi; J. Wendel & W.A. Goddard III.
Journal of Molecular Graphics and Modelling
26 (4):800–812 (2007) DOI:
10.1016/j.jmgm.2007.07.003
732. Wax Inhibition by Comb-like Polymers: Support of the Incorporation?Perturbation Mechanism from Molecular Dynamics Simulations.
Y.H. Jang; M. Blanco; J. Creek; Y. Tang & W.A. Goddard III.
Journal of Physical Chemistry B
111 (46):13173–13179 (2007)
731. Excited Electron Dynamics Modeling of Warm Dense Matter.
J.T. Su & W.A. Goddard III.
Phys. Rev. Lett.
99 (18):Art. No. 185003 (2007) DOI:
10.1103/PhysRevLett.99.185003
730. Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations.
S. Pudar; J. Oxgaard; K. Chenoweth; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
111 (44):16405–16415 (2007)
729. Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation.
K. Nomura; R.K. Kalia; A. Nakano; P. Vashista; A.C.T. van Duin & W.A. Goddard III.
Physical Review Letters
99 (14):Art. No. 148303 (2007) DOI:
10.1103/PhysRevLett.99.148303
728. Threshold crack speed controls dynamical fracture of silicon single crystals.
M.J. Buehler; H. Tang; A.C.T. van Duin & W.A. Goddard III.
Phys. Rev. Lett.
99 (16):Art. No. 165502 (2007) DOI:
10.1103/PhysRevLett.99.165502
727. Metal-organic frameworks provide large negative thermal expansion behavior.
S.S. Han & W.A. Goddard III.
Journal of Physical Chemistry C
111 (42):15185–15191 (2007)
726. Unraveling the Wacker Oxidation Mechanisms.
J.A. Keith; R.J. Nielsen; J. Oxgaard & W.A. Goddard III.
J. Am. Chem. Soc.
129 (41):12342–12343 (2007)
725. Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery.
Q. Wang; X. Fang; B. Bai; X. Liang; P.J. Shuler; W.A. Goddard & Y. Tang.
Biotechnology and Bioengineering
98 (4):842–853 (2007) DOI:
10.1002/bit.21462
724. The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands.
J.A. Keith; D.C. Behenna; J.T. Mohr; S. Ma; S.C. Marinescu; J. Oxgaard; B.M. Stoltz & W.A. Goddard III.
J. Am. Chem. Soc.
129 (39):11876–11877 (2007)
723. Efficient algorithm for “on-the-fly” error analysis of local or distributed serially correlated data.
D.R. Kent; R.P. Muller; A.G. Anderson; W.A. Goddard III & M.T. Feldmann.
Journal of Computational Chemistry
28 (14):2309–2316 (2007) DOI:
10.1002/jcc.20746
722. Dendritic Anion Hosts: Perchlorate Uptake by G5-NH_2 Poly(propyleneimine) Dendrimer in Water and Model Electrolyte Solutions.
M.S. Diallo; K. Falconer; J.H. Johnson Jr. & W.A. Goddard III.
Environmental Science and Technology
41 (18):6521–6527 (2007)
721. Quantum Monte Carlo on graphical processing units.
A.G. Anderson; W.A. Goddard III & P. Schröder.
Computer Physics Communications
177 (3):298–306 (2007) DOI:
10.1016/j.cpc.2007.03.004
720. Prediction of the 3D Structure of FMRF-amide Neuropeptides Bound to the Mouse MrgC11 GPCR and Experimental Validation.
J. Heo; S.-K. Han; N. Vaidehi; J. Wendel; P. Kekenes-Huskey & W.A. Goddard.
ChemBioChem
8 (13):1527–1539 (2007) DOI:
10.1002/cbic.200700188
719. Improved Designs of Metal–Organic Frameworks for Hydrogen Storage.
S.S. Han; W.-Q. Deng & W.A. Goddard III.
Angewandte Chemie International Edition
46 (33):6289–6292 (2007) DOI:
10.1002/anie.200700303
718. Chiral plaquette polaron theory of cuprate superconductivity.
J. Tahir-Kheli & W.A. Goddard III.
Phys. Rev. B
76 (1):Art. No. 014514 (2007) DOI:
10.1103/PhysRevB.76.014514
717. Pd-Mediated Activation of Molecular Oxygen: Pd(0) versus Direct Insertion.
J.M. Keith; W.A. Goddard III & J. Oxgaard.
Journal of the American Chemical Society
129 (34):10361–10369 (2007)
716. Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist.
Y. Li; F. Zhu; N. Vaidehi; W.A. Goddard III; F. Sheinerman; S. Reiling; I. Morize; L. Mu; K. Harris; A. Ardati & A. Laoui.
Journal of the American Chemical Society
129 (35):10720–10731 (2007)
715. Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics.
Y. Matsuda; W.-Q. Deng & W.A. Goddard III.
Journal of Physical Chemistry C
111 (29):11113–11116 (2007)
714. Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics.
W.-Q. Deng; Y. Matsuda & W.A. Goddard III.
Journal of the American Chemical Society
129 (32):9834–9835 (2007)
713. Lithium-Doped Metal-Organic Frameworks for Reversible H_2 Storage at Ambient Temperature.
S.S. Han & W.A. Goddard III.
Journal of the American Chemical Society
129 (27):8422–8423 (2007)
712. 3-dimensional structures of G protein-coupled receptors and binding sites of agonists and antagonists.
W.A. Goddard III & R. Abrol.
The Journal of Nutrition
137 (6):1528S-1538S (2007) DOI:
10.1093/jn/137.6.1528S
711. Cyclometallated iridium and platinum complexes with noninnocent ligands.
B. Hirani; J. Li; P.I. Djurovich; M. Yousufuddin; J. Oxgaard; P. Persson; S.R. Wilson; R. Bau; W.A. Goddard III & M.E. Thompson.
Inorg. Chem.
46 (10):3865–3875 (2007) DOI:
10.1021/ic061556b
710. Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors.
H. Su; R.J. Nielsen; A.C.T. van Duin & W.A. Goddard III.
Phys. Rev. B
75 (13):134107 (2007) DOI:
10.1103/PhysRevB.75.134107
709. Origin of static friction and its relationship to adhesion at the atomic scale.
Q. Zhang; Y. Qi; L.G. Hector Jr.; T. Çağın & W.A. Goddard III.
Phys. Rev. B
75 (14):Art. No. 144114 (2007) DOI:
10.1103/PhysRevB.75.144114
708. pK_a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson?Boltzmann Continuum Solvent Model.
V.S. Bryantsev; M.S. Diallo & W.A. Goddard III.
Journal of Physical Chemistry A
111 (20):4422–4430 (2007)
707. Understanding DNA based Nanostructures.
P.K. Maiti; T.A. Pascal; N. Vaidehi & W.A. Goddard III.
Journal of Nanoscience and Nanotechnology
7 (6):1712–1720 (2007)
706. Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V_4O_(10)Cluster.
M.-J. Cheng; K. Chenoweth; J. Oxgaard; A. van Duin & W.A. Goddard III.
Journal of Physical Chemistry C
111 (13):5115–5127 (2007)
705. Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations.
I. Cozmuta; M. Blanco & W.A. Goddard III.
Journal of Physical Chemistry B
111 (12):3151–3166 (2007)
704. Efficiency of pi-pi Tunneling in [2]Rotaxane Molecular Electronic Switches.
Y.-H. Kim & W.A. Goddard III.
Journal of Physical Chemistry C
111 (12):4831–4837 (2007)
703. Linking Molecular Switches to Platinum Electrodes Studied with DFT.
T. Jacob; M. Blanco & W.A. Goddard III.
Journal of Physical Chemistry C
111 (6):2749–2758 (2007)
702. Structures and Transport Properties of Hydrated Water-Soluble Dendrimer-Grafted Polymer Membranes for Application to Polymer Electrolyte Membrane Fuel Cells: Classical Molecular Dynamics Approach.
S.S. Jang & W.A. Goddard III.
Journal of Physical Chemistry C
111 (6):2759–2769 (2007)
701. Mechanistic Analysis of Iridium Heteroatom C-H Activation: Evidence for an Internal Electrophilic Substitution Mechanism.
J. Oxgaard; W.J. Tenn III; R.J. Nielsen; R.A. Periana & W.A. Goddard III.
Organometallics
26 (7):1565–1567 (2007)
700. Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands.
J.M. Gonzales; J. Oxgaard; R.A. Periana & W.A. Goddard III.
Organometallics
26 (6):1505–1511 (2007)
699. Functional selectivity of dopamine D1 receptor agonists in regulating the fate of internalized receptors.
J.P. Ryman-Rasmussen; A. Griffith; S. Oloff; N. Vaidehi; J.T. Brown; W.A. Goddard III & R.B. Mailman.
Neuropharmacology
52 (2):562–575 (2007) DOI:
10.1016/j.neuropharm.2006.08.028
698. A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions.
A. Nakano; R.K. Kalia; K. Nomura; A. Sharma; P. Vashishta; F. Shimojo; A.C.T. van Duin; W.A. Goddard; R. Biswas & D. Srivastava.
Computational Materials Science
38 (4):642–652 (2007) DOI:
10.1016/j.commatsci.2006.04.012
2006
697. Ni-dispersed fullerenes: Hydrogen storage and desorption properties.
W.H. Shin; S.H. Yang; W.A. Goddard III & J.K. Kang.
Appl. Phys. Lett.
88 (5):Art. No. 053111 (2006) DOI:
10.1063/1.2168775
696. How does water diffuse in glasses of carbohydrates?
V. Molinero & W.A. Goddard III.
Water Properties of Food, Pharmaceutical, and Biological Materials, M. del P. Buera, J. Welti-Chanes, P.J. Lillford and H.R. Corti, Ed. Taylor and Francis Group, LLC,pp.39–57
695. Solvent Quality Changes the Structure of G8 PAMAM Dendrimer, a Disagreement with Some Experimental Interpretations.
P.K. Maiti & W.A. Goddard.
J. Phys. Chem. B
110 (51):25628–25632 (2006) DOI:
10.1021/jp0622684
694. Scanning Tunneling Microscopy of Ethylated Si(111) Surfaces Prepared by a Chlorination/Alkylation Process.
H. Yu; L.J. Webb; S.D. Solares; P. Cao; W.A. Goddard III; J.R. Heath & N.S. Lewis.
Journal of Physical Chemistry B
110 (47):23898–23903 (2006)
693. Dynamic friction force in a carbon peapod oscillator.
H. Su; W.A. Goddard III & Y. Zhao.
Nanotechnology
17 (22):5691–5695 (2006)
692. Mechanism of Direct Molecular Oxygen Insertion in a Palladium(II)?Hydride Bond.
J.M. Keith; R.P. Muller; R.A. Kemp; K.I. Goldberg; W.A. Goddard III & J. Oxgaard.
Inorganic Chemistry
45 (24):9631–9633 (2006)
691. Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric.
Q. Zhang & W.A. Goddard III.
Appl. Phys. Lett.
89 (18):Art. No. 182903 (2006) DOI:
10.1063/1.2374676
690. Heterolytic CH Activation and Catalysis by an O-Donor Iridium-Hydroxo Complex.
W.J. Tenn III; K.J.H. Young; J. Oxgaard; R.J. Nielsen; W.A. Goddard III & R.A. Periana.
Organometallics
25 (21):5173–5175 (2006)
689. Strong configurational dependence of elastic properties for a binary model metallic glass.
G. Duan; M.L. Lind; M.D. Demetriou; W.L. Johnson; W.A. Goddard III; T. Çağin & K. Samwer.
Appl. Phys. Lett.
89 (15):Art. No. 151901 (2006) DOI:
10.1063/1.2360203
688. The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric.
Q. Zhang; T. Çağin & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
103 (40):14695–14700 (2006)
687. Modeling the human PTC bitter-taste receptor interactions with bitter tastants.
W.B. Floriano; S. Hall; N. Vaidehi; U. Kim; D. Drayna & W.A. Goddard.
J Mol Model
12 (6):931–941 (2006) DOI:
10.1007/s00894-006-0102-6
686. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes.
W.A. Goddard III; B. Merinov; A. van Duin; T. Jacob; M. Blanco; V. Molinero; S.S. Jang & Y.H. Jang.
Molecular Simulation
32 (3–4):251–268 (2006)
685. The Predicted 3D Structures of the Human M1 Muscarinic Acetylcholine Receptor with Agonist or Antagonist Bound.
J.Y. Peng; N. Vaidehi; S.E. Hall & W.A. Goddard III.
ChemMedChem
1 (8):878–890 (2006) DOI:
10.1002/cmdc.200600047
684. Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4’-di-tert-butyl-2,2-Bipyridine Complex.
K.J.H. Young; S.K. Meier; J.M. Gonzales; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Organometallics
25 (20):4734–4737 (2006)
683. Continuous Self-Avoiding Walk with Application to the Description of Polymer Chains.
Y. Li & W.A. Goddard III.
Journal of Physical Chemistry B
110 (37):18134–18137 (2006)
682. Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed by Experimental Validation.
N. Vaidehi; S. Schyler; R.J. Trabanino; W.B. Floriano; R. Abrol; S. Sharma; M. Kochanny; S. Koovakat; L. Dunning; M. Liang; J.M. Fox; F. Mendonça; J.E. Pease; W.A. Goddard III & R. Horuk.
Journal of Biological Chemistry
281 (37):27613–27620 (2006)
681. Exploring the Molecular Mechanism for Color Distinction in Humans.
R.J. Trabanino; N. Vaidehi & W.A. Goddard III.
Journal of Physical Chemistry B
110 (34):17230–17239 (2006)
680. STRUCTFAST: Protein sequence remote homology detection and alignment using novel dynamic programming and profile-profile scoring.
D.A. Debe; J.F. Danzer; W.A. Goddard & A. Poleksic.
Proteins: Structure, Function, and Bioinformatics
64 (4):960–967 (2006) DOI:
10.1002/prot.21049
679. Sulfation patterns of glycosaminoglycans encode molecular recognition and activity.
C.I. Gama; S.E. Tully; N. Sotogaku; P.M. Clark; M. Rawat; N. Vaidehi; W.A. Goddard III; A. Nishi & L.C. Hsieh-Wilson.
Nature Chemical Biology
2 (9):467–473 (2006)
678. Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx.
W.A. Goddard III; A. van Duin; K. Chenoweth; M.-J. Cheng; S. Pudar; J. Oxgaard; B. Merinov; Y.H. Jang & P. Persson.
Top. Catal.
38 (1–3):93–103 (2006) DOI:
10.1007/s11244-006-0074-x
677. Erratum: Molecular dynamics study of the binary ${\mathrm{Cu}}_{46}{\mathrm{Zr}}_{54}$ metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B 71, 224208 (2005)].
G. Duan; D. Xu; Q. Zhang; G. Zhang; T. Cagin; W.L. Johnson & W.A. Goddard III.
Phys. Rev. B
74 (1):019901 (2006) DOI:
10.1103/PhysRevB.74.019901
676. Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes.
R.J. Nielsen & W.A. Goddard III.
Journal of the American Chemical Society
128 (30):9651–9660 (2006)
675. Quantum Mechanics Calculations of the Thermodynamically Controlled Coverage and Structure of Alkyl Monolayers on Si(111) Surfaces.
E.J. Nemanick; S.D. Solares; W.A. Goddard III & N.S. Lewis.
Journal of Physical Chemistry B
110 (30):14842–14848 (2006)
674. Application of the COSMO?SAC?BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances.
S. Wang; S.-T. Lin; J. Chang; W.A. Goddard III & S.I. Sandler.
Industrial & Engineering Chemistry Research
45 (16):5426–5434 (2006)
673. Facile Functionalization of a Metal Carbon Bond by O-Atom Transfer.
B.L. Conley; S.K. Ganesh; J.M. Gonzales; W.J. Tenn III; K.J.H. Young; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
128 (28):9018–9019 (2006)
672. First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices.
Y.-H. Kim; J. Tahir-Kheli; P.A. Schultz & W.A. Goddard III.
Physical Review B
73 (23):Art. No. 235419 (2006)
671. Molecular Modeling of Carbohydrates with No Charges, No Hydrogen Bonds, and No Atoms.
V. Molinero & W.A. Goddard.
NMR Spectroscopy and Computer Modeling of Carbohydrates, J.F.G. Vliegenthart and R.J. Woods, Ed. American Chemical Society,pp.271–284
670. Cluster Phase Chemistry: Gas-Phase Reactions of Anionic Sodium Salts of Dicarboxylic Acid Clusters with Water Molecules.
H.I. Kim; W.A. Goddard III & J.L. Beauchamp.
Journal of Physical Chemistry A
110 (25):7777–7786 (2006)
669. Carboxylic Solvents and O-Donor Ligand Effects on CH Activation by Pt(II).
V.R. Ziatdinov; J. Oxgaard; O.A. Mironov; K.J.H. Young; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
128 (23):7404–7405 (2006)
668. Water Formation on Pt and Pt-based Alloys: A Theoretical Description of a Catalytic Reaction.
T. Jacob & W.A. Goddard.
ChemPhysChem
7 (5):992–1005 (2006) DOI:
10.1002/cphc.200500613
667. Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons.
B.L. Conley; W.J. Tenn III; K.J.H. Young; S.K. Ganesh; S.K. Meier; V.R. Ziatdinov; O. Mironov; J. Oxgaard; J. Gonzales; W.A. Goddard III & R.A. Periana.
Journal of Molecular Catalysis A: Chemical
251 (1–2):8–23 (2006)
666. Reply to the Comment on ?Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances".
S. Wang; S.-T. Lin; J. Chang; W.A. Goddard III & S.I. Sandler.
Industrial & Engineering Chemistry Research
45 (10):3767–3767 (2006)
665. Theoretical Investigation of the Structure and Coverage of the Si(111)?OCH_3 Surface.
S.D. Solares; D.J. Michalak; W.A. Goddard III & N.S. Lewis.
Journal of Physical Chemistry B
110 (16):8171–8175 (2006)
664. Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart-Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model.
Y.H. Jang & W.A. Goddard III.
Journal of Physical Chemistry B
110 (15):7660–7665 (2006)
663. Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations.
S.S. Jang & W.A. Goddard III.
Journal of Physical Chemistry B
110 (15):7992–8001 (2006)
662. Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations.
C.L. McClendon; N. Vaidehi; V.W.T. Kam; D. Zhang & W.A. Goddard III.
Protein Engineering, Design and Selection
19 (5):195–203 (2006)
661. Possible performance improvement in [2]catenane molecular electronic switches.
Y.-H. Kim; S.S. Jang & W.A. Goddard III.
Applied Physics Letters
88 (16):Art. No. 163112 (2006) DOI:
10.1063/1.2195087
660. Secondary Organic Aerosol Formation by Heterogeneous Reactions of Aldehydes and Ketones: A Quantum Mechanical Study.
C. Tong; M. Blanco; W.A. Goddard III & J.H. Seinfeld.
Environmental Science and Technology
40 (7):2333–2338 (2006)
659. Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist.
P. Spijker; N. Vaidehi; P.L. Freddolino; P.A.J. Hilbers & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
103 (13):4882–4887 (2006)
658. Chlorination-Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits.
S.D. Solares; H. Yu; L.J. Webb; N.S. Lewis; J.R. Heath & W.A. Goddard III.
Journal of the American Chemical Society
128 (12):3850–3851 (2006)
657. Mechanistic Investigation of Iridium-Catalyzed Hydrovinylation of Olefins.
J. Oxgaard; G. Bhalla; R.A. Periana & W.A. Goddard III.
Organometallics
25 (7):1618–1625 (2006)
656. Inaccessibility of beta-Hydride Elimination from -OH Functional Groups in Wacker-Type Oxidation.
J.A. Keith; J. Oxgaard & W.A. Goddard III.
Journal of the American Chemical Society
128 (10):3132–3133 (2006)
655. Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals.
P. Persson; M.J. Lundqvist; R. Ernstorfer; W.A. Goddard III & F. Willig.
Journal of Chemical Theory and Computation
2 (2):441–451 (2006)
654. Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field.
M.J. Buehler; A.C.T. van Duin & W.A. Goddard III.
Phys. Rev. Lett.
96 (9):Art. No. 095505 (2006) DOI:
10.1103/PhysRevLett.96.095505
653. Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field.
J. Ludwig; D.G. Vlachos; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry B
110 (9):4274–4282 (2006)
652. Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution.
P.K. Maiti; T.A. Pascal; N. Vaidehi; J. Heo & W.A. Goddard.
Biophysical Journal
90 (5):1463–1479 (2006) DOI:
10.1529/biophysj.105.064733
651. Alkylation of Phenol: A Mechanistic View.
Q. Ma; D. Chakraborty; F. Faglioni; R.P. Muller; W.A. Goddard III; T. Harrison; C. Campbell & Y. Tang.
Journal of Physical Chemistry A
110 (6):2246–2252 (2006)
2005
650. Mechanisms of Single-Walled Carbon Nanotube Probe?Sample Multistability in Tapping Mode AFM Imaging.
S.D. Solares; M.J. Esplandiu; W.A. Goddard III & C.P. Collier.
Journal of Physical Chemistry B
109 (23):11493–11500 (2005)
649. Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces.
S.D. Solares; S. Dasgupta; P.A. Schultz; Y.-H. Kim; C.B. Musgrave & W.A. Goddard.
Langmuir
21 (26):12404–12414 (2005)
648. An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane.
W.-Q. Deng; A.H. Flood; J.F. Stoddart & W.A. Goddard III.
Journal of the American Chemical Society
127 (46):15994–15995 (2005)
647. Nanopores of carbon nanotubes as practical hydrogen storage media.
S.S. Han; H.S. Kim; K.S. Han; J.Y. Lee; H.M. Lee; J.K. Kang; S.I. Woo; A.C.T. van Duin & W.A. Goddard III.
Appl. Phys. Lett.
87 (21):Art. No. 213113 (2005) DOI:
10.1063/1.2133928
646. Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study.
C.R.I. Chisholm; Y.H. Jang; S.M. Haile & W.A. Goddard III.
Phys. Rev. B
72 (13):Art. No. 134103 (2005) DOI:
10.1103/PhysRevB.72.134103
645. Hydrovinylation of Olefins Catalyzed by an Iridium Complex via CH Activation.
G. Bhalla; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Organometallics
24 (23):5499–5502 (2005)
644. Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface.
S.S. Jang; Y.H. Jang; Y.-H. Kim; W.A. Goddard III; J.W. Choi; J.R. Heath; B.W. Laursen; A.H. Flood; J.F. Stoddart; K. Nørgaard & T. Bjørnholm.
Journal of the American Chemical Society
127 (42):14804–14816 (2005)
643. Erratum: “Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study” [J. Chem. Phys. 122, 244703 (2005)].
Y.-H. Kim; S.S. Jang & W.A. Goddard.
The Journal of Chemical Physics
123 (16):169902 (2005) DOI:
10.1063/1.2101527
642. Enhancing 2-iodoxybenzoic acid reactivity by exploiting a hypervalent twist.
J.T. Su & W.A. Goddard III.
J. Am. Chem. Soc.
127 (41):14146–14147 (2005)
641. CH Activation with an O-Donor Iridium-Methoxo Complex.
W.J. Tenn III; K.J.H. Young; G. Bhalla; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
127 (41):14172–14173 (2005)
640. Intramolecular Hydrogen Bonding in Disubstituted Ethanes: General Considerations and Methodology in Quantum Mechanical Calculations of the Conformational Equilibria of Succinamate Monoanion.
M.S. Rudner; D.R. Kent IV; W.A. Goddard III & J.D. Roberts.
Journal of Physical Chemistry A
109 (40):9083–9088 (2005)
639. Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH���O-and OH���O-Hydrogen Bonding through Conformational Analysis of 4-Amino-4-oxobutanoate (succinamate) and Monohydrogen 1,4-Butanoate (monohydrogen succinate) Anions.
M.S. Rudner; S. Jeremic; K.A. Petterson; D.R. Kent IV; K.A. Brown; M.D. Drake; W.A. Goddard & J.D. Roberts.
Journal of Physical Chemistry A
109 (40):9076–9082 (2005)
638. Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium.
J.M. Keith; R.J. Nielsen; J. Oxgaard & W.A. Goddard III.
Journal of the American Chemical Society
127 (38):13172–13179 (2005)
637. The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development.
S.S. Han; J.K. Kang; H.M. Lee; A.C.T. van Duin & W.A. Goddard III.
J. Chem. Phys.
123 (11):Art. No. 114703 (2005) DOI:
10.1063/1.1999628
636. Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption.
S.S. Han; J.K. Kang; H.M. Lee; A.C.T. van Duin & W.A. Goddard III.
J. Chem. Phys.
123 (11):Art. No. 114704 (2005) DOI:
10.1063/1.1999629
635. Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper.
P. Xu; T. Çağin & W.A. Goddard III.
J. Chem. Phys.
123 (10):Art. No. 104506 (2005) DOI:
10.1063/1.1881052
634. A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases.
J.K. Kang; S.Y. Kim; Y.S. Han; R.P. Muller & W.A. Goddard III.
Appl. Phys. Lett.
87 (11):Art. No. 111904 (2005) DOI:
10.1063/1.2042632
633. Mechanical properties of connected carbon nanorings via molecular dynamics simulation.
N. Chen; M.T. Lusk; A.C.T. van Duin & W.A. Goddard III.
Phys. Rev. B
72 (8):Art. No. 085416 (2005) DOI:
10.1103/PhysRevB.72.085416
632. Influence of the Carbon Nanotube Probe Tilt Angle on the Effective Probe Stiffness and Image Quality in Tapping-Mode Atomic Force Microscopy.
S.D. Solares; Y. Matsuda & W.A. Goddard III.
Journal of Physical Chemistry B
109 (35):16658–16664 (2005)
631. Dielectric breakdown in SiO2 via electric field induced attached hydrogen defects.
J. Tahir-Kheli; M. Miyata & W.A. Goddard.
Microelectronic Engineering
80 174–177 (2005) DOI:
10.1016/j.mee.2005.04.031
630. The Isomerization Equilibrium between Cis and Trans Chloride Ruthenium Olefin Metathesis Catalysts from Quantum Mechanics Calculations.
D. Benitez & W.A. Goddard III.
Journal of the American Chemical Society
127 (35):12218–12219 (2005)
629. Characterization of nanoparticles and colloids in aquatic systems 1. Small angle neutron scattering investigations of Suwannee River fulvic acid aggregates in aqueous solutions.
M.S. Diallo; C.J. Glinka; W.A. Goddard III & J.H. Johnson.
J. Nanopart. Res.
7 (4–5):435–448 (2005) DOI:
10.1007/s11051-005-7524-4
628. Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C?H Activation Studies with Benzene.
G. Bhalla; X.Y. Liu; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
127 (32):11372–11389 (2005)
627. Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide.
A.C.T. van Duin; Y. Zeiri; F. Dubnikova; R. Kosloff & W.A. Goddard III.
Journal of the American Chemical Society
127 (31):11053–11062 (2005)
626. Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces.
Q. Zhang; Y. Qi; L.G. Hector Jr.; T. Cagin & W.A. Goddard III.
Phys. Rev. B
72 (4):Art. No. 045406 (2005) DOI:
10.1103/PhysRevB.72.045406
625. Aminomethanol water elimination: Theoretical examination.
M.T. Feldmann; S.L. Widicus; G.A. Blake; D.R. Kent IV & W.A. Goddard III.
J. Chem. Phys.
123 (3):Art. No. 034304 (2005) DOI:
10.1063/1.1935510
624. Microscopic mechanism of water diffusion in glucose glasses.
V. Molinero & W.A. Goddard III.
Phys. Rev. Lett.
95 (4):Art. No. 045701 (2005) DOI:
10.1103/PhysRevLett.95.045701
623. Linear Artificial Molecular Muscles.
Y. Liu; A.H. Flood; P.A. Bonvallet; S.A. Vignon; B.H. Northrop; H.-R. Tseng; J.O. Jeppesen; T.J. Huang; B. Brough; M. Baller; S. Magonov; S.D. Solares; W.A. Goddard; C.-M. Ho & J.F. Stoddart.
Journal of the American Chemical Society
127 (27):9745–9759 (2005)
622. Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study.
Y.-H. Kim; S.S. Jang & W.A. Goddard III.
J. Chem. Phys.
122 (24):Art. No. 244703 (2005) DOI:
10.1063/1.1937391
621. A Perspective of Materials Modeling.
W.A. Goddard.
Handbook of Materials Modeling, Springer, Dordrecht,pp.2707–2711
620. Anti-Markovnikov Hydroarylation of Unactivated Olefins Catalyzed by a Bis-tropolonato Iridium(III) Organometallic Complex.
G. Bhalla; J. Oxgaard; W.A. Goddard III & R.A. Periana.
Organometallics
24 (13):3229–3232 (2005)
619. Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure.
G. Duan; D. Xu; Q. Zhang; G. Zhang; T. Çağin; W.L. Johnson & W.A. Goddard III.
Phys. Rev. B
71 (22):Art. No. 224208 (2005) DOI:
10.1103/PhysRevB.71.224208
618. Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles.
S.S. Han; J.K. Kang; H.M. Lee; A.C.T. van Duin & W.A. Goddard III.
Appl. Phys. Lett.
86 (20):Art. No. 203108 (2005) DOI:
10.1063/1.1929084
617. Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Frechet Polyaryl Ethereal Dendrimer and Linear PTFE.
S.S. Jang; S.-T. Lin; T. Cagin; V. Molinero & W.A. Goddard III.
Journal of Physical Chemistry B
109 (20):10154–10167 (2005)
616. Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field.
K. Chenoweth; S. Cheung; A.C.T. van Duin; W.A. Goddard III & E.M. Kober.
Journal of the American Chemical Society
127 (19):7192–7202 (2005)
615. Dynamics and Thermodynamics of Water in PAMAM Dendrimers at Subnanosecond Time Scales.
S.-T. Lin; P.K. Maiti & W.A. Goddard III.
Journal of Physical Chemistry B
109 (18):8663–8672 (2005)
614. First-principles study of the switching mechanism of [2]catenane molecular electronic devices.
Y.-H. Kim; S.S. Jang; Y.H. Jang & W.A. Goddard III.
Phys. Rev. Lett.
94 (15):Art. No. 156801 (2005) DOI:
10.1103/PhysRevLett.94.156801
613. Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111).
Y.H. Jang; S.S. Jang & W.A. Goddard III.
Journal of the American Chemical Society
127 (13):4959–4964 (2005)
612. Ligand-Field Excited States of Metal Hexacarbonyls.
P. Hummel; J. Oxgaard; W.A. Goddard III & H.B. Gray.
Inorganic Chemistry
44 (7):2454–2458 (2005)
611. Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design.
A. Strachan & W.A. Goddard III.
Appl. Phys. Lett.
86 (8):Art. No. 083103 (2005) DOI:
10.1063/1.1862343
610. Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912-93.
P. Hummel; N. Vaidehi; W.B. Floriano; S.E. Hall & W.A. Goddard III.
Protein Science
14 (3):703–710 (2005) DOI:
10.1110/ps.041119705
609. Dendrimer Enhanced Ultrafiltration. 1. Recovery of Cu(II) from Aqueous Solutions Using PAMAM Dendrimers with Ethylene Diamine Core and Terminal NH_2 Groups.
M.S. Diallo; S. Christie; P. Swaminathan; J.H. Johnson Jr. & W.A. Goddard III.
Environmental Science and Technology
39 (5):1366–1377 (2005)
608. Thermal decomposition of RDX from reactive molecular dynamics.
A. Strachan; E.M. Kober; A.C.T. van Duin; J. Oxgaard & W.A. Goddard III.
J. Chem. Phys.
122 (5):Art. No. 054502 (2005) DOI:
10.1063/1.1831277
607. Effect of Solvent and pH on the Structure of PAMAM Dendrimers.
P.K. Maiti; T. Çağin; S.-T. Lin & W.A. Goddard III.
Macromolecules
38 (3):979–991 (2005)
606. ReaxFF_(MgH) Reactive Force Field for Magnesium Hydride Systems.
S. Cheung; W.-Q. Deng; A.C.T. van Duin & W.A. Goddard III.
Journal of Physical Chemistry A
109 (5):851–859 (2005)
605. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems.
X. Xu; Q. Zhang; R.P. Muller & W.A. Goddard III.
J. Chem. Phys.
122 (1):Art. No. 014105 (2005) DOI:
10.1063/1.1812257
604. Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption.
F. Faglioni & W.A. Goddard III.
J. Chem. Phys.
122 (1):Art. No. 014704 (2005) DOI:
10.1063/1.1814938
603. Ligand field strengths of carbon monoxide and cyanide in octahedral coordination.
P. Hummel; J. Oxgaard; W.A. Goddard & H.B. Gray.
Journal of Coordination Chemistry
58 (1):41–45 (2005) DOI:
10.1080/00958970512331327401
602. Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes.
K.D. Nielson; A.C.T. van Duin; J. Oxgaard; W.-Q. Deng & W.A. Goddard III.
Journal of Physical Chemistry A
109 (3):493–499 (2005)
601. Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies.
T. Jacob & W.A. Goddard.
J. Phys. Chem. B
109 (1):297–311 (2005) DOI:
10.1021/jp0463868
600. Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces.
H. Yu; L.J. Webb; R.S. Ries; S.D. Solares; W.A. Goddard III; J.R. Heath & N.S. Lewis.
Journal of Physical Chemistry B
109 (2):671–674 (2005)
599. Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment.
S.S. Jang; Y.H. Jang; Y.-H. Kim; W.A. Goddard III; A.H. Flood; B.W. Laursen; H.-R. Tseng; J.F. Stoddart; J.O. Jeppesen; J.W. Choi; D.W. Steuerman; E. DeIonno & J.R. Heath.
Journal of the American Chemical Society
127 (5):1563–1575 (2005)
598. Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF.
S.S. Han; A.C.T. van Duin; W.A. Goddard III & H.M. Lee.
Journal of Physical Chemistry A
109 (20):4575–4582 (2005)
597. The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals.
A.E. Cho; J.A. Wendel; N. Vaidehi; P.M. Kekenes–Huskey; W.B. Floriano; P.K. Maiti & W.A. Goddard III.
Journal of Computational Chemistry
26 (1):48–71 (2005) DOI:
10.1002/jcc.20118
2004
596. Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians.
Y. Gilman; P.B. Allen; J. Tahir-Kheli & W.A. Goddard III.
Phys. Rev. B
70 (22):Art. No. 224201 (2004) DOI:
10.1103/PhysRevB.70.224201
595. Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Membranes.
W.-Q. Deng; V. Molinero & W.A. Goddard III.
Journal of the American Chemical Society
126 (48):15644–15645 (2004)
594. The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number.
P.K. Maiti; T.A. Pascal; N. Vaidehi & W.A. Goddard III.
Nucleic Acids Research
32 (20):6047–6056 (2004)
593. Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional.
J.T. Su; X. Xu & W.A. Goddard III.
Journal of Physical Chemistry A
108 (47):10518–10526 (2004)
592. Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins.
J. Oxgaard; R.P. Muller; W.A. Goddard III & R.A. Periana.
Journal of the American Chemical Society
126 (1):352–363 (2004)
591. Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory.
T.J.M. de Bruin; F. Lorant; H. Toulhoat & W.A. Goddard III.
Journal of Physical Chemistry A
108 (46):10302–10310 (2004)
590. Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117.
S.S. Jang; V. Molinero; T. Çagin & W.A. Goddard.
Solid State Ionics
175 (1):805–808 (2004) DOI:
10.1016/j.ssi.2004.08.039
589. Selective oxidation of CH4 to CH3OH using the Catalytica (bpym)PtCl2 catalyst: a theoretical study.
X. Xu; G. Fu; W.A. Goddard & R.A. Periana.
Studies in Surface Science and Catalysis, X. Bao and Y. Xu, Ed. Elsevier,pp.499–504
588. Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch.
W.-Q. Deng; R.P. Muller & W.A. Goddard III.
Journal of the American Chemical Society
126 (42):13562–13563 (2004)
587. Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors.
M. Belmares; M. Blanco; W.A. Goddard; R.B. Ross; G. Caldwell; S.-H. Chou; J. Pham; P.M. Olofson & C. Thomas.
Journal of Computational Chemistry
25 (15):1814–1826 (2004) DOI:
10.1002/jcc.20098
586. Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics.
J.K. Kang; J.Y. Lee; R.P. Muller & W.A. Goddard III.
Journal of Chemical Physics
121 (21):10623–10633 (2004)
585. A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes.
W.-Q. Deng; X. Xu & W.A. Goddard III.
Nano Letters
4 (12):2331–2335 (2004)
584. Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart-Heath Molecular Switch.
Y.H. Jang; S. Hwang; Y.-H. Kim; S.S. Jang & W.A. Goddard III.
Journal of the American Chemical Society
126 (39):12636–12645 (2004)
583. Assessment of Handy-Cohen Optimized Exchange Density Functional (OPTX).
X. Xu & W.A. Goddard III.
Journal of Physical Chemistry A
108 (40):8495–8504 (2004)
582. Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design.
S.D. Solares; M. Blanco & W.A. Goddard III.
Nanotechnology
15 (11):1405–1415 (2004)
581. Mechanistic Analysis of Hydroarylation Catalysts.
J. Oxgaard; R.A. Periana & W.A. Goddard III.
Journal of the American Chemical Society
126 (37):11658–11665 (2004)
580. Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold.
C.J. Jones; D. Taube; V.R. Ziatdinov; R.A. Periana; R.J. Nielsen; J. Oxgaard & W.A. Goddard.
Angewandte Chemie International Edition
43 (35):4626–4629 (2004) DOI:
10.1002/anie.200461055
579. Influence of Elastic Deformation on Single-Wall Carbon Nanotube Atomic Force Microscopy Probe Resolution.
I.R. Shapiro; S.D. Solares; M.J. Esplandiu; L.A. Wade; W.A. Goddard III & C.P. Collier.
Journal of Physical Chemistry B
108 (36):13613–13618 (2004)
578. Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model.
S.-T. Lin; J. Chang; S. Wang; W.A. Goddard III & S.I. Sandler.
Journal of Physical Chemistry A
108 (36):7429–7439 (2004)
577. Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE).
H. Su; A. Strachan & W.A. Goddard III.
Phys. Rev. B
70 (6):Art. No. 064101 (2004) DOI:
10.1103/PhysRevB.70.064101
576. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.
X. Xu & W.A. Goddard III.
J. Chem. Phys.
121 (9):4068–4082 (2004)
575. Selectivity and specificity of substrate binding in methionyl-tRNA synthetase.
D. Datta; N. Vaidehi; D. Zhang & W.A. Goddard III.
Protein Science
13 (10):2693–2705 (2004)
574. Predicted 3-D Structures for Mouse I7 and Rat I7 Olfactory Receptors and Comparison of Predicted Odor Recognition Profiles with Experiment.
S.E. Hall; W.B. Floriano; N. Vaidehi & W.A. Goddard III.
Chemical Senses
29 (7):595–616 (2004)
573. Structure of PAMAM Dendrimers: Generations 1 through 11.
P.K. Maiti; T. Cagin; G. Wang & W.A. Goddard III.
Macromolecules
37 (16):6236–6254 (2004)
572. Molecular Dynamics Study of a Surfactant-Mediated Decane-Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate.
S.S. Jang; S.-T. Lin; P.K. Maiti; M. Blanco; W.A. Goddard III; P. Shuler & Y. Tang.
Journal of Physical Chemistry B
108 (32):12130–12140 (2004)
571. Thermodynamic Properties of Asphaltenes Through Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Bulk Arabian Light Asphaltenes.
M.S. Diallo; A. Strachan; J.-L. Faulon & W.A.G. III.
Petroleum Science and Technology
22 (7–8):877–899 (2004) DOI:
10.1081/LFT-120040254
570. Agostic Interactions and Dissociation in the First Layer of Water on Pt(111).
T. Jacob & W.A. Goddard III.
Journal of the American Chemical Society
126 (30):9360–9368 (2004)
569. Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold.
C.J. Jones; D. Taube; V.R. Ziatdinov; R.A. Periana; R.J. Nielsen; J. Oxgaard & W.A. Goddard.
Angewandte Chemie
116 (35):4726–4729 (2004) DOI:
10.1002/ange.200461055
568. Calculating the Peierls energy and Peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum.
G. Wang; A. Strachan; T. Çağin & W.A. Goddard III.
Modelling Simul. Mater. Sci. Eng.
12 (4):S371 (2004) DOI:
10.1088/0965-0393/12/4/S06
567. First principles force field for metallic tantalum.
A. Strachan; T. Çağin; O. Gülseren; S. Mukherjee; R.E. Cohen & W.A. GoddardIII.
Modelling Simul. Mater. Sci. Eng.
12 (4):S445 (2004) DOI:
10.1088/0965-0393/12/4/S10
566. Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations.
S.-T. Lin; S.S. Jang; T. �a?in & W.A. Goddard III.
Journal of Physical Chemistry B
108 (28):10041–10052 (2004)
565. Thermodynamic Properties of Multifunctional Oxygenates in Atmospheric Aerosols from Quantum Mechanics and Molecular Dynamics: Dicarboxylic Acids.
C. Tong; M. Blanco; W.A. Goddard III & J.H. Seinfeld.
Environmental Science and Technology
38 (14):3941–3949 (2004)
564. The synthesis of symmetrical bis-1,2,5-thiadiazole ligands.
D.M. Philipp; R. Muller; W.A. Goddard; K.A. Abboud; M.J. Mullins; R.V. Snelgrove & P.S. Athey.
Tetrahedron Letters
45 (28):5441–5444 (2004) DOI:
10.1016/j.tetlet.2004.05.045
563. A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by (?)-Sparteine?Pd^(II) Complexes.
R.J. Nielsen; J.M. Keith; B.M. Stoltz & W.A. Goddard III.
Journal of the American Chemical Society
126 (25):7967–7974 (2004)
562. Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations.
W.-Q. Deng & W.A. Goddard III.
Journal of Physical Chemistry B
108 (25):8614–8621 (2004)
561. Adsorption of Atomic H and O on the (111) Surface of Pt_3Ni Alloys.
T. Jacob & W.A. Goddard III.
Journal of Physical Chemistry B
108 (24):8311–8323 (2004)
560. A new alligator-clip compound for molecular electronics.
T. Jacob; M. Blanco & W.A. Goddard.
Chemical Physics Letters
390 (4):352–357 (2004) DOI:
10.1016/j.cplett.2004.04.044
559. Making Sense of Olfaction through Predictions of the 3-D Structure and Function of Olfactory Receptors.
W.B. Floriano; N. Vaidehi & W.A. Goddard III.
Chemical Senses
29 (4):269–290 (2004)
558. 5-Formyluracil-Induced Perturbations of DNA Function.
D.K. Rogstad; J. Heo; N. Vaidehi; W.A. Goddard III; A. Burdzy & L.C. Sowers.
Biochemistry
43 (19):5688–5697 (2004)
557. New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for Transportation.
W.-Q. Deng; X. Xu & W.A. Goddard.
Phys. Rev. Lett.
92 (16):166103 (2004) DOI:
10.1103/PhysRevLett.92.166103
556. Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation.
V. Molinero; T. Cagin & W.A. Goddard III.
Journal of Physical Chemistry A
108 (17):3699–3712 (2004)
555. First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin.
R.J. Trabanino; S.E. Hall; N. Vaidehi; W.B. Floriano; V.W.T. Kam & W.A. Goddard.
Biophysical Journal
86 (4):1904–1921 (2004) DOI:
10.1016/S0006-3495(04)74256-3
554. Meccano on the Nanoscale—A Blueprint for Making Some of the World’s Tiniest Machines.
A.H. Flood; R.J.A. Ramirez; W.-Q. Deng; R.P. Muller; W.A. Goddard III & J.F. Stoddart.
Australian Journal of Chemistry
57 (4):301 (2004) DOI:
10.1071/CH03307
553. Dendritic Chelating Agents. 1. Cu(II) Binding to Ethylene Diamine Core Poly(amidoamine) Dendrimers in Aqueous Solutions.
M.S. Diallo; S. Christie; P. Swaminathan; L. Balogh; X. Shi; W. Um; C. Papelis; W.A. Goddard III & J.H. Johnson Jr.
Langmuir
20 (7):2640–2651 (2004)
552. The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists.
M.Y.S. Kalani; N. Vaidehi; S.E. Hall; R.J. Trabanino; P.L. Freddolino; M.A. Kalani; W.B. Floriano; V.W.T. Kam & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
101 (11):3815–3820 (2004)
551. Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories.
X. Xu & W.A. Goddard III.
Journal of Physical Chemistry A
108 (12):2305–2313 (2004)
550. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.
X. Xu & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
101 (9):2673–2677 (2004)
549. Predicted 3D structure for the human beta2 adrenergic receptor and its binding site for agonists and antagonists.
P.L. Freddolino; M.Y.S. Kalani; N. Vaidehi; W.B. Floriano; S.E. Hall; R.J. Trabanino; V.W.T. Kam & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
101 (9):2736–2741 (2004)
548. Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence.
S.S. Jang; V. Molinero; T. Çağin & W.A. Goddard III.
Journal of Physical Chemistry B
108 (10):3149–3157 (2004)
547. HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases.
W.B. Floriano; N. Vaidehi; G. Zamanakos & W.A. Goddard III.
Journal of Medicinal Chemistry
47 (1):56–71 (2004)
546. Adhesion and nonwetting-wetting transition in the Al/α-Al2O3 interface.
Q. Zhang; T. Çağin; A. van Duin; W.A. Goddard III; Y. Qi & L.G. Hector Jr.
Phys. Rev. B
69 (4):Art. No. 045423 (2004) DOI:
10.1103/PhysRevB.69.045423
545. Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation.
Y. Li; S.-T. Lin & W.A. Goddard III.
Journal of the American Chemical Society
126 (6):1872–1885 (2004)
544. Mechanism of Ru(II)-Catalyzed Olefin Insertion and C?H Activation from Quantum Chemical Studies.
J. Oxgaard & W.A. Goddard III.
Journal of the American Chemical Society
126 (2):442–443 (2004)
543. Ab initio calculations of the SrTiO3 (110) polar surface.
E. Heifets; W.A. Goddard III; E.A. Kotomin; R.I. Eglitis & G. Borstel.
Phys. Rev. B
69 (3):Art. No. 035408 (2004) DOI:
10.1103/PhysRevB.69.035408
542. M3B: A Coarse Grain Force Field for Molecular Simulations of Malto-Oligosaccharides and Their Water Mixtures.
V. Molinero & W.A. Goddard III.
Journal of Physical Chemistry B
108 (4):1414–1427 (2004)
541. Substituent Effects and Nearly Degenerate Transition States: Rational Design of Substrates for the Tandem Wolff?Cope Reaction.
J.T. Su; R. Sarpong; B.M. Stoltz & W.A. Goddard III.
Journal of the American Chemical Society
126 (1):24–25 (2004)
2003
540. Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD.
Y. Li; W.A. Goddard III & N.S. Murthy.
Macromolecules
36 (3):900–907 (2003)
539. Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes.
P.L. Wintrode; D. Zhang; N. Vaidehi; F.H. Arnold & W.A. Goddard.
Journal of Molecular Biology
327 (3):745–757 (2003) DOI:
10.1016/S0022-2836(03)00147-5
538. Atomistic simulations of kinks in 1/2a<111> screw dislocations in bcc tantalum.
G. Wang; A. Strachan; T. Çağin & W.A. Goddard III.
Phys. Rev. B
68 (22):Art. No. 224101 (2003) DOI:
10.1103/PhysRevB.68.224101
537. First principles calculations of the pKa values and tautomers of isoguanine and xanthine.
K.N. Rogstad; Y.H. Jang; L.C. Sowers & W.A. Goddard III.
Chem. Res. Toxicol.
16 (11):1455–1462 (2003) DOI:
10.1021/tx034068e
536. The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids.
S.-T. Lin; M. Blanco & W.A. Goddard III.
Journal of Chemical Physics
119 (22):11792–11805 (2003)
535. Computing Approximate Eigenpairs of Symmetric Block Tridiagonal Matrices.
W. Gansterer; R. Ward; R. Muller & W. Goddard.
SIAM J. Sci. Comput.
25 (1):65–85 (2003) DOI:
10.1137/S1064827501399432
534. Criteria for formation of metallic glasses: The role of atomic size ratio.
H.-J. Lee; T. Cagin; W.L. Johnson & W.A. Goddard III.
Journal of Chemical Physics
119 (18):9858–9870 (2003)
533. Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX.
A. Strachan; A.C.T. van Duin; D. Chakraborty; S. Dasgupta & W.A. Goddard III.
Phys. Rev. Lett.
91 (9):098301 (2003) DOI:
10.1103/PhysRevLett.91.098301
532. A theoretical study of the conversion of gas phase methanediol to formaldehyde.
D.R. Kent; S.L. Widicus Weaver; G.A. Blake & W.A. Goddard III.
Journal of Chemical Physics
119 Art. No. 5117 (2003) DOI:
10.1063/1.1596392
531. The source of helicity in perfluorinated N-alkanes.
S.S. Jang; M. Blanco; W.A. Goddard III; G. Caldwell & R.B. Ross.
Macromolecules
36 (14):5331–5341 (2003) DOI:
10.1021/ma025645t
530. The structure–activity relationships of methane mono-oxygenase mimics in alkane activation.
P.-P.H.J.M. Knops-Gerrits & W.A. Goddard.
Catalysis Today
81 (2):263–286 (2003) DOI:
10.1016/S0920-5861(03)00126-3
529. Cell multipole method for molecular simulations in bulk and confined systems.
J. Zheng; R. Balasundaram; S.H. Gehrke; G.S. Heffelfinger; W.A. Goddard & S. Jiang.
The Journal of Chemical Physics
118 (12):5347–5355 (2003) DOI:
10.1063/1.1553979
528. Valence Bond Theory.
R.P. Muller & W.A. Goddard.
Encyclopedia of Physical Science and Technology (Third Edition), R.A. Meyers, Ed. Academic Press,pp.411–419
527. Quantum-mechanical calculations of the stabilities of fluxional isomers of C_4H_7^+ in solution.
J. Casanova; D.R. Kent IV; W.A. Goddard III & J.D. Roberts.
Proceedings of the National Academy of Sciences of the United States of America
100 (1):15–19 (2003)
526. pK_a Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson?Boltzmann Continuum?Solvation Model.
Y.H. Jang; W.A. Goddard III; K.T. Noyes; L.C. Sowers; S. Hwang & D.S. Chung.
Journal of Physical Chemistry B
107 (1):344–357 (2003)
525. Shouldering in B diffusion profiles in Si: Role of di-boron diffusion.
G.S. Hwang & W.A. Goddard III.
Applied Physics Letters
83 (17):3501–3503 (2003)
524. Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids.
P.M. Kekenes-Huskey; N. Vaidehi; W.B. Floriano & W.A. Goddard III.
Journal of Physical Chemistry B
107 (41):11549–11557 (2003)
523. Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments.
S.-N. Luo; T.J. Ahrens; T. Çağin; A. Strachan; W.A. Goddard III & D.C. Swift.
Phys. Rev. B
68 (13):Art. No. 134206 (2003) DOI:
10.1103/PhysRevB.68.134206
522. Catalytic role of boron atoms in self-interstitial clustering in Si.
G.S. Hwang & W.A. Goddard III.
Applied Physics Letters
83 (5):1047–1049 (2003)
521. Atomistic simulations of the LaMnO 3 (110) polar surface.
E. A. Kotomin; E. Heifets; J. Maier & W.A.G. Iii.
Physical Chemistry Chemical Physics
5 (19):4180–4184 (2003) DOI:
10.1039/B307844B
520. Chemisorption of atomic oxygen on Pt(111) from DFT studies of Pt-Clusters.
T. Jacob; R.P. Muller & W.A. Goddard III.
J. Phys. Chem. B
107 (35):9465–9476 (2003) DOI:
10.1021/jp030716r
519. Embedding method to simulate single atom adsorption: Cu on Cu(100).
T. Jacob; W.A. Goddard III; J. Anton; C. Sarpe-Tudoran & B. Fricke.
Eur. Phys. J. D
24 (1):61–64 (2003) DOI:
10.1140/epjd/e2003-00169-6
518. Sugar, water and free volume networks in concentrated sucrose solutions.
V. Molinero; T. �a?in & W.A. Goddard III.
Chemical Physics Letters
377 (3–4):469–474 (2003)
517. Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum.
D.E. Segall; A. Strachan; W.A. Goddard III; S. Ismail-Beigi & T.A. Arias.
Phys. Rev. B
68 (1):Art. No. 014104 (2003) DOI:
10.1103/PhysRevB.68.014104
516. Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations.
S.S. Jang; T. �a?in & W.A. Goddard III.
Journal of Chemical Physics
119 (3):1843–1854 (2003)
515. Quantum Mechanical–Rapid Prototyping Applied to Methane Activation.
R.P. Muller; D.M. Philipp & W.A. Goddard.
Topics in Catalysis
23 (1–4):81–98 (2003) DOI:
10.1023/A:1024872320512
514. ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems.
A.C.T. van Duin; A. Strachan; S. Stewman; Q. Zhang; X. Xu & W.A. Goddard III.
Journal of Physical Chemistry A
107 (19):3803–3811 (2003)
513. Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study.
X. Xu; J. Kua; R.A. Periana & W.A. Goddard III.
Organometallics
22 (10):2057–2068 (2003)
512. Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials.
G. Wang; A. Strachan; T. Çağin & W.A. Goddard III.
Phys. Rev. B
67 (14):Art. No. 140101(R) (2003) DOI:
10.1103/PhysRevB.67.140101
511. 3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid.
M.S. Diallo; A. Simpson; P. Gassman; J.L. Faulon; J.H. Johnson Jr.; W.A. Goddard III & P.G. Hatcher.
Environmental Science and Technology
37 (9):1783–1793 (2003)
2002
510. Interaction of E. coli outer-membrane protein A with sugars on the receptors of the brain microvascular endothelial cells.
D. Datta; N. Vaidehi; W.B. Floriano; K.S. Kim; N.V. Prasadarao & W.A. Goddard.
Proteins: Structure, Function, and Bioinformatics
50 (2):213–221 (2002) DOI:
10.1002/prot.10257
509. Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst.
H.W. Boone; P.S. Athey; M.J. Mullins; D. Philipp; R. Muller & W.A. Goddard.
Journal of the American Chemical Society
124 (30):8790–8791 (2002)
508. Conformational analysis of aqueous pullulan oligomers: an effective computational approach.
J.H.-Y. Liu; K.A. Brameld; D.A. Brant & W.A. Goddard.
Polymer
43 (2):509–516 (2002) DOI:
10.1016/S0032-3861(01)00420-7
507. Molecular simulation study of the c(4×2) superlattice structure of alkanethiol self-assembled monolayers on Au(111).
L. Zhang; W.A. Goddard & S. Jiang.
The Journal of Chemical Physics
117 (15):7342–7349 (2002) DOI:
10.1063/1.1507777
506. Peroxone chemistry: Formation of H_2O_3 and ring-(HO_2)(HO_3) from O_3/H_2O_2.
X. Xu & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
99 (24):15308–15312 (2002)
505. Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase.
P. Wang; N. Vaidehi; D.A. Tirrell & W.A. Goddard III.
Journal of the American Chemical Society
124 (48):14442–14449 (2002)
504. Ab initio evidence for the formation of impurity d3z2-r2 holes in doped La2-xSrxCuO4.
J.K. Perry; J. Tahir-Kheli & W.A. Goddard III.
Phys. Rev. B
65 (14):Art. No. 144501 (2002) DOI:
10.1103/PhysRevB.65.144501
503. First Principles Calculations of the Tautomers and pK_a Values of 8-Oxoguanine: Implications for Mutagenicity and Repair.
Y.H. Jang; W.A. Goddard III; K.T. Noyes; L.C. Sowers; S. Hwang & D.S. Chung.
Chemical Research in Toxicology
15 (8):1023–1035 (2002)
502. Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters.
Y.H. Jang & W.A. Goddard III.
Journal of Physical Chemistry B
106 (23):5997–6013 (2002)
501. Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies.
Y. Qi; Y.-T. Cheng; T. Çağin & W.A. Goddard III.
Phys. Rev. B
66 (8):Art. No. 085420 (2002) DOI:
10.1103/PhysRevB.66.085420
500. An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and Its Salts.
D.R. Kent IV; K.A. Petterson; F. Gregoire; E. Snyder-Frey; L.J. Hanely; R.P. Muller; W.A. Goddard III & J.D. Roberts.
Journal of the American Chemical Society
124 (16):4481–4486 (2002)
499. Nylon 6 Crystal Structures, Folds, and Lamellae from Theory.
Y. Li & W.A. Goddard III.
Macromolecules
35 (22):8440–8455 (2002)
498. Prediction of structure and function of G protein-coupled receptors.
N. Vaidehi; W.B. Floriano; R.J. Trabanino; S.E. Hall; P.L. Freddolino; E.J. Choi; G. Zamanakos & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
99 (20):12622–12627 (2002)
497. The MSXX Force Field for the Barium Sulfate-Water Interface.
Y.H. Jang; X.Y. Chang; M. Blanco; S. Hwang; Y. Tang; P. Shuler & W.A. Goddard III.
Journal of Physical Chemistry B
106 (38):9951–9966 (2002)
496. Methane Activation by Transition-Metal Oxides, MOx (M = Cr, Mo, W; x = 1, 2, 3).
X. Xu; F. Faglioni & W.A. Goddard.
J. Phys. Chem. A
106 (31):7171–7176 (2002) DOI:
10.1021/jp014572x
495. Molecular dynamics modeling of stishovite.
S.-N. Luo; T. Cagin; A. Strachan; W.A. Goddard III & T.J. Ahrens.
Earth and Planetary Science Letters
202 (1):147–157 (2002)
494. The ReaxFF polarizable reactive force fields for molecular dynamics simulation of ferroelectrics.
W.A. Goddard III; Q. Zhang; M. Uludogan; A. Strachan & T. Çağin.
Fundamental Physics of Ferroelectrics 2002, R.E. Cohen, Ed. American Institute of Physics,pp.45–55
493. An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Equilibria of Butanedinitrile.
D.R. Kent IV; N. Dey; F. Davidson; F. Gregoire; K.A. Petterson; W.A. Goddard III & J.D. Roberts.
Journal of the American Chemical Society
124 (31):9318–9322 (2002)
492. Stability and Thermodynamics of the PtCl_2 Type Catalyst for Activating Methane to Methanol: A Computational Study.
J. Kua; X. Xu; R.A. Periana & W.A. Goddard III.
Organometallics
21 (3):511–525 (2002)
491. Diffusion of the Diboron Pair in Silicon.
G.S. Hwang & W.A. Goddard.
Phys. Rev. Lett.
89 (5):055901 (2002) DOI:
10.1103/PhysRevLett.89.055901
490. Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosine.
D. Zhang; N. Vaidehi; W.A. Goddard III; J.F. Danzer & D. Debe.
Proceedings of the National Academy of Sciences of the United States of America
99 (10):6579–6584 (2002)
489. The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism.
X. Xu; R.P. Muller & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
99 (6):3376–3381 (2002)
488. Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen.
D. Datta; N. Vaidehi; X. Xu & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
99 (5):2636–2641 (2002)
487. Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation.
F. Faglioni; M. Blanco; W.A. Goddard III & D. Saunders.
Journal of Physical Chemistry B
106 (7):1714–1721 (2002)
2001
486. A detailed model for the decomposition of nitramines: RDX and HMX.
D. Chakraborty; R.P. Muller; S. Dasgupta & W.A. Goddard III.
J. Comput.-Aided Mater. Des.
8 (2–3):203–212 (2001) DOI:
10.1023/A:1020074113000
485. Kinks in the a/2<111> screw dislocation in Ta.
G. Wang; A. Strachan; T. Çağin & W.A. Goddard III.
J. Comput.-Aided Mater. Des.
8 (2–3):117–125 (2001) DOI:
10.1023/A:1020038515726
484. Crack propagation in a tantalum nano-slab.
A. Strachan; T. Çağin & W.A. Goddard III.
J. Comput.-Aided Mater. Des.
8 (2–3):151–159 (2001) DOI:
10.1023/A:1020046914392
483. Viscosities of liquid metal alloys from nonequilibrium molecular dynamics.
Y. Qi; T. Çağin; Y. Kimura & W.A. Goddard.
J. Comput.-Aided Mater. Des.
8 (2–3):233–243 (2001) DOI:
10.1023/A:1020050901614
482. Atomic-Level Simulation and Modeling of Biomacromolecules.
N. Vaidehi & W.A. Goddard III.
In
Computational Modeling of Genetic and Biochemical Networks, H. Bolouri and J.M. Bower, Ed. (MIT Press, Cambridge, MA, 2001) pp. 161–188
481. Critical behavior in spallation failure of metals.
A. Strachan; T. Çağin & W.A. Goddard III.
Phys. Rev. B
63 (6):Art. No. 060103 (2001) DOI:
10.1103/PhysRevB.63.060103
480. Molecular dynamics simulations to compute the bulk response of amorphous PMMA.
S.B. Sane; T. Çağin; W.G. Knauss & W.A. Goddard III.
J. Comput.-Aided Mater. Des.
8 (2–3):87–106 (2001) DOI:
https://doi.org/10.1023/A:1020042716635
479. MPiSIM: Massively parallel simulation tool for metallic system.
Y. Qi; T. Çağin & W.A. Goddard III.
J. Comput.-Aided Mater. Des.
8 (2–3):185–192 (2001) DOI:
10.1023/A:1020030329839
478. First Principles Calculation of pKa Values for 5-Substituted Uracils.
Y.H. Jang; L.C. Sowers; T. Çağin & W.A. Goddard III.
Journal of Physical Chemistry A
105 (1):274–280 (2001)
477. Atomistic Simulation of kinks for 1/2a<111> Screw Dislocation in Ta.
G. Wang; A. Strachan; T. ÇaǦin & W.A. Goddard.
MRS Online Proceedings Library Archive
677 (2001) DOI:
10.1557/PROC-677-AA7.30
476. Binding of hydrophobic organic compounds to dissolved humic substances: A predictive approach based on computer assisted structure elucidation: Atomistic simulations and flory-huggins solution theory.
M.S. Diallo; J.-L. Faulon; W.A. Goddard III & J.H. Johnson.
In
Humic Substances: Structures, Models and Functions, E.A. Ghabbour and G. Davies, Ed. (Royal Society of Chemistry, Cambridge, UK, 2001) pp. 221-238 DOI: DOI: 10.1039/9781847551085-00221
475. First principles multiscale modeling of physico-chemical aspects of tribology.
W.A. Goddard; T. Cagin; Y. Qi; Y. Zhou & J. Che.
Tribology Series, G. Dalmaz, A.A. Lubrecht, D. Dowson and M. Priest, Ed. Elsevier,pp.15–33
474. Thermochemistry of silicic acid deprotonation: comparison of gas-phase and solvated DFT calculations to experiment.
J. Sefcik & W.A. Goddard.
Geochimica et Cosmochimica Acta
65 (24):4435–4443 (2001) DOI:
10.1016/S0016-7037(01)00739-6
473. A multiscale approach for modeling crystalline solids.
A.M. Cuitiño; L. Stainier; G. Wang; A. Strachan; T. Çağin; W.A. Goddard & M. Ortiz.
Journal of Computer-Aided Materials Design
8 (2–3):127–149 (2001) DOI:
10.1023/A:1020012431230
472. Gas phase and surface kinetic processes in polycrystalline silicon hot-wire chemical vapor deposition.
J.K. Holt; M. Swiatek; D.G. Goodwin; R.P. Muller; W.A. Goddard & H.A. Atwater.
Thin Solid Films
395 (1):29–35 (2001) DOI:
10.1016/S0040-6090(01)01202-0
471. ReaxFF: A Reactive Force Field for Hydrocarbons.
A.C.T. van Duin; S. Dasgupta; F. Lorant & W.A. Goddard III.
Journal of Physical Chemistry A
105 (41):9396–9409 (2001)
470. Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite.
S. Hwang; M. Blanco & W.A. Goddard III.
Journal of Physical Chemistry B
105 (44):10746–10752 (2001)
469. Accurate calculations of the Peierls stress in small periodic cells.
D.E. Segall; T.A. Arias; A. Strachan & W.A. Goddard III.
J. Comput.-Aided Mater. Des.
8 (2–3):161–172 (2001) DOI:
10.1023/A:1020001527113
468. Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry.
Y. Zhou; T. Cagin; E.S. Yamaguchi; A. Ho; R. Frazier; Y. Tang & W.A. Goddard III.
Solid-Liquid Interface Theory, J.W. Halley, Ed. American Chemical Society,pp.158–177
467. Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments.
J. Kua; L.J. Lauhon; W. Ho & W.A. Goddard.
The Journal of Chemical Physics
115 (12):5620–5624 (2001) DOI:
10.1063/1.1396815
466. Antibody Catalysis of the Oxidation of Water.
P.J. Wentworth; L.H. Jones; A.D. Wentworth; X. Zhu; N.A. Larsen; I.A. Wilson; X. Xu; W.A. Goddard III; K.D. Janda; A. Eschenmoser & R.A. Lerner.
Science
293 (5536):1806–1811 (2001)
465. Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers.
W.A. Goddard; T. Cagin; M. Blanco; N. Vaidehi; S. Dasgupta; W. Floriano; M. Belmares; J. Kua; G. Zamanakos; S. Kashihara; M. Iotov & G. Gao.
Computational and Theoretical Polymer Science
11 (5):329–343 (2001) DOI:
10.1016/S1089-3156(01)00025-3
464. Multiscale modeling and simulation methods with applications to dendritic polymers.
T. Çağin; G. Wang; R. Martin; G. Zamanakos; N. Vaidehi; D.T. Mainz & W.A. Goddard III.
Computational and Theoretical Polymer Science
11 (5):345–356 (2001) DOI:
10.1016/S1089-3156(01)00026-5
463. Methane activation on methane mono-oxygenase mimics [Abstract].
P.P.H.J.M. Knops-Gerrits; A. Fukuoka & W.A. Goddard III.
Journal of Inorganic Biochemistry
86 (1):297–297 (2001)
462. Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory.
F. Lorant; F. Behar; W.A. Goddard III & Y. Tang.
Journal of Physical Chemistry A
105 (33):7896–7904 (2001)
461. Chelators for Radioimmunotherapy: I. NMR and Ab Initio Calculation Studies on 1,4,7,10-Tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-Tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr).
D.A. Keire; Y.H. Jang; L. Li; S. Dasgupta; W.A. Goddard III & J.E. Shively.
Inorganic Chemistry
40 (17):4310–4318 (2001)
460. Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations.
Y.H. Jang & W.A. Goddard III.
Topics in Catalysis
15 (2):273–289 (2001)
459. Melting and crystallization in Ni nanoclusters: The mesoscale regime.
Y. Qi; T. Cagin; W.L. Johnson & W.A. Goddard III.
Journal of Chemical Physics
115 (1):385–394 (2001)
458. Molecular dynamics simulations of 1/2 a〈1 1 1〉 screw dislocation in Ta.
G. Wang; A. Strachan; T. Cagin & W.A. Goddard.
Materials Science and Engineering: A
309–
310 133–137 (2001) DOI:
10.1016/S0921-5093(00)01739-1
457. Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni.
Y. Qi; A. Strachan; T. Cagin & W.A. Goddard.
Materials Science and Engineering: A
309–
310 156–159 (2001) DOI:
10.1016/S0921-5093(00)01716-0
456. The MS-Q Force Field for Clay Minerals: Application to Oil Production.
S. Hwang; M. Blanco; E. Demiralp; T. �a?in & W.A. Goddard III.
Journal of Physical Chemistry B
105 (19):4122–4127 (2001)
455. Antiferromagnetic band structure of La2CuO4: Becke-3—Lee-Yang-Parr calculations.
J.K. Perry; J. Tahir-Kheli & W.A. Goddard III.
Phys. Rev. B
63 (14):Art. No. 144510 (2001) DOI:
10.1103/PhysRevB.63.144510
454. Reply to Comment on Phase Diagram of Mgo from Density-Functional Theory and Molecular Dynamics Simulations.
A. Strachan; T. Çağin & W.A. Goddard III.
Phys. Rev. B
63 (9):Art. No. 096102 (2001) DOI:
10.1103/PhysRevB.63.096102
453. Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities.
H. Arakawa; J.E. Bercaw & W.A. Goddard III.
Chemical Reviews
101 (4):953–996 (2001)
452. CF2XCF2X and CF2XCF2• Radicals (X = Cl, Br, I): Ab Initio and DFT Studies and Comparison with Experiments.
H. Ihee; J. Kua; W.A. Goddard & A.H. Zewail.
J. Phys. Chem. A
105 (14):3623–3632 (2001) DOI:
10.1021/jp004035x
451. Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study.
D. Chakraborty; R.P. Muller; S. Dasgupta & W.A. Goddard III.
Journal of Physical Chemistry A
105 (8):1302–1314 (2001)
450. Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine.
Y. Tang; G. Ghirlanda; N. Vaidehi; J. Kua; D.T. Mainz; W.A. Goddard III; W.F. DeGrado & D.A. Tirrell.
Biochemistry
40 (9):2790–2796 (2001)
449. Methane partial oxidation in iron zeolites: theory versus experiment.
P.P. Knops-Gerrits & W.A. Goddard.
Journal of Molecular Catalysis A: Chemical
166 (1):135–145 (2001) DOI:
10.1016/S1381-1169(00)00460-X
448. Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes.
P.-P. Knops-Gerrits; P.A. Jacobs; A. Fukuoka; M. Ichikawa; F. Faglioni & W.A. Goddard.
Journal of Molecular Catalysis A: Chemical
166 (1):3–13 (2001) DOI:
10.1016/S1381-1169(00)00467-2
447. Preface.
M. Witko; P.-P. Knops-Gerrits; R. Millini & W.A. Goddard.
Journal of Molecular Catalysis A: Chemical
166 (1):1–2 (2001) DOI:
10.1016/S1381-1169(00)00454-4
446. Ab-initio studies of pressure induced phase transitions in BaO.
M. Uludoğan; T. ÇağIn; A. Strachan & W.A. Goddard III.
Journal of Computer-Aided Materials Design
8 (2–3):193–202 (2001) DOI:
10.1023/A:1020085006640
2000
445. A virtual test facility for simulating the dynamic response of materials.
M. Aivazis; W.A. Goddard III; D. Meiron; M. Ortiz; J. Pool & J. Shepherd.
Computing in Science Engineering
2 (2):42–53 (2000) DOI:
10.1109/5992.825748
444. Chemistry in Nanodroplets: Studies of Protonation Sites of Substituted Anilines in Water Clusters Using FT-ICR.
S.-W. Lee; H. Cox; W.A. Goddard III & J.L. Beauchamp.
Journal of the American Chemical Society
122 (38):9201–9205 (2000)
443. Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor.
W.B. Floriano; N. Vaidehi; W.A. Goddard III; M.S. Singer & G.M. Shepherd.
Proceedings of the National Academy of Sciences of the United States of America
97 (20):10712–10716 (2000)
442. Thermal conductivity of diamond and related materials from molecular dynamics simulations.
J. Che; T. Cagin; W. Deng & W.A. Goddard III.
Journal of Chemical Physics
113 (16):6888–6900 (2000)
441. Stabilization of alpha-Helices by Dipole-Dipole Interactions within alpha-Helices.
C. Park & W.A. Goddard III.
Journal of Physical Chemistry B
104 (32):7784–7789 (2000)
440. Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water.
C.J. La Francois; Y.H. Jang; T. Çağin; W.A. Goddard III & L.C. Sowers.
Chemical Research in Toxicology
13 (6):462–470 (2000)
439. QM(DFT) and MD studies on formation mechanisms of C_(60) fullerenes.
X. Hua; T. Çağin; J. Che & W.A. Goddard III.
Nanotechnology
11 (2):85–88 (2000)
438. Molecular modelling of dendrimers for nanoscale applications.
T. Çağin; G. Wang; R. Martin; N. Breen & W.A. Goddard III.
Nanotechnology
11 (2):77–84 (2000)
437. Thermal conductivity of carbon nanotubes.
J. Che; T. Çağin & W.A. Goddard III.
Nanotechnology
11 (2):65–69 (2000)
436. Theoretical Simulations of Surface Relaxation for Perovskite Titanates.
E.A. Kotomin; E. Heifets; W.A. Goddard; P.W.M. Jacobs & G. Borstel.
Defects and Surface-Induced Effects in Advanced Perovskites, Springer, Dordrecht,pp.209–220
435. Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations.
M.S. Diallo; T. Çağin; J.L. Faulon & W.A. Goddard III.
Developments in Petroleum Science, T.F. Yen and G.V. Chilingarian, Ed. Elsevier,pp.103–127
434. Critical points and random events that shaped the early career of William A. Goddard III.
W.A. Goddard III.
J. Phys. Chem. A
104 (11):2147–2150 (2000) DOI:
10.1021/jp000181r
433. Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses.
H.-J. Lee; Y. Qi; A. Strachan; T. Cagin; W.A. Goddard & W.L. Johnson.
MRS Online Proceedings Library Archive
644 (2000) DOI:
10.1557/PROC-644-L2.3
432. Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH_(n-m)(CH_3)_m with n = 1, 2, 3 and m ? n on Pt, Ir, Os, Pd, Rh, and Ru.
J. Kua; F. Faglioni & W.A. Goddard III.
Journal of the American Chemical Society
122 (10):2309–2321 (2000)
431. Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors.
Y. Zhou; S. Jiang; T. �a?in; E.S. Yamaguchi; R. Frazier; A. Ho; Y. Tang & W.A. Goddard III.
Journal of Physical Chemistry A
104 (11):2508–2524 (2000)
430. Solvent Effects on the Secondary Structures of Proteins.
C. Park; M.J. Carlson & W.A. Goddard III.
Journal of Physical Chemistry A
104 (11):2498–2503 (2000)
429. The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling.
P.-P. Knops-Gerrits; H. Toufar; X.-Y. Li; P. Grobet; R.A. Schoonheydt; P.A. Jacobs & W.A. Goddard III.
Journal of Physical Chemistry A
104 (11):2410–2422 (2000)
428. Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations.
N. Vaidehi & W.A. Goddard III.
Journal of Physical Chemistry A
104 (11):2375–2383 (2000)
427. The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study.
D. Chakraborty; R.P. Muller; S. Dasgupta & W.A. Goddard III.
Journal of Physical Chemistry A
104 (11):2261–2272 (2000)
426. Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts.
T. Yamasaki; D.T. Mainz & W.A. Goddard III.
Journal of Physical Chemistry A
104 (11):2221–2229 (2000)
1990s
1999
425. Molecular Dynamics Simulation On Commodity Shared-Memory Multiprocessor Systems With Lightweight Multithreading.
J. Thornley; M. Hui; H. Li; T. Cagin & W.A.G. Iii.
Molecular Dynamics Simulation On Commodity Shared-Memory Multiprocessor Systems With Lightweight Multithreading
424. Phase diagram of MgO from density-functional theory and molecular-dynamics simulations.
A. Strachan; T. Cagin & W.A. Goddard III.
Physical Review B
60 (22):15084–15093 (1999)
423. Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite.
C.L. Claypool; F. Faglioni; A.J. Matzger; W.A. Goddard & N.S. Lewis.
J. Phys. Chem. B
103 (44):9690–9699 (1999) DOI:
10.1021/jp992257t
422. First principles prediction of protein folding rates.
D.A. Debe & W.A. Goddard.
Journal of Molecular Biology
294 (3):619–625 (1999) DOI:
10.1006/jmbi.1999.3278
421. Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells.
J. Kua & W.A. Goddard.
J. Am. Chem. Soc.
121 (47):10928–10941 (1999) DOI:
10.1021/ja9844074
420. Mechanism and Energetics for Complexation of 90Y with 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy.
Y.H. Jang; M. Blanco; S. Dasgupta; D.A. Keire; J.E. Shively & W.A. Goddard.
J. Am. Chem. Soc.
121 (26):6142–6151 (1999) DOI:
10.1021/ja983706q
419. Generalized extended empirical bond-order dependent force fields including nonbond interactions.
J. Che; T. Çağin & W.A. Goddard III.
Theoretical Chemistry Accounts
102 (1):346–354 (1999) DOI:
10.1007/s002140050506
418. Theoretical studies on VPI-5. 3.: The MS-Q force field for aluminophosphate zeolites.
O. Kitao; E. Demiralp; T. Çağin; S. Dasgupta; M. Mikami; K. Tanabe & W.A. Goddard III.
Computational Materials Science
14 (1):135–137 (1999) DOI:
10.1016/S0927-0256(98)00087-1
417. Tunneling Mechanism Implications from an STM Study of H3C(CH2)15HC=C=CH(CH2)15CH3 on Graphite and C14H29OH on MoS2
C.L. Claypool, F. Faglioni, W.A. Goddard III and N.S. Lewis
J. Phys. Chem. B
103 (34):7077–7080 (1999) DOI:
10.1021/jp991463y
416. Strain rate induced amorphization in metallic nanowires
H. Ikeda, Y. Qi, T. Çağin, K. Samwer, W.L. Johnson and W.A. Goddard III
Phys. Rev. Lett.
82 (14):2900–2903 (1999) DOI:
10.1103/PhysRevLett.82.2900
415. Factors affecting molecular dynamics simulated vitreous silica structures.
N.T. Huff; E. Demiralp; T. Çagin & W.A. Goddard III.
J. Non-Cryst. Solids
253 (1–3):133–142 (1999) DOI:
10.1016/S0022-3093(99)00349-X
414. Studies of fullerenes and carbon nanotubes by an extended bond order potential.
J. Che; T. Cagin & W.A. Goddard III.
Nanotechnology
10 (3):263–268 (1999)
413. Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions.
M.S. Diallo; L. Balogh; A. Shafagati; Johnson James H.; W.A. Goddard & D.A. Tomalia.
Environ. Sci. Technol.
33 (5):820–824 (1999) DOI:
10.1021/es980521a
412. Conformations and Barriers of Haloethyl Radicals (CH_2XCH_2, X = F, Cl, Br, I): Ab Initio Studies.
H. Ihee; A.H. Zewail & W.A. Goddard III.
Journal of Physical Chemistry A
103 (33):6638–6649 (1999)
411. Simulation of Thermal Stability and Friction: A Lubricant Confined Between Monolayers of Wear Inhibitors on Iron Oxide.
T. Çağin; Y. Zhou; E.S. Yamaguchi; R. Frazier; A. Ho; Y. Tang & W.A. Goddard III.
MRS Online Proceedings Library Archive
543 (1999) DOI:
10.1557/PROC-543-79
410. Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni.
Y. Qi; T. Çağin; Y. Kimura & W.A. Goddard III.
Physical Review B
59 (5):3527–3533 (1999)
409. Computational Materials Chemistry at the Nanoscale.
T. Cagin; J. Che; Y. Qi; Y. Zhou; E. Demiralp; G. Gao & W.A. Goddard III.
Journal of Nanoparticle Research
1 (1):51–69 (1999)
408. Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application.
T. Cagin; J. Che; M.N. Gardos; A. Fijany & W.A. Goddard III.
Nanotechnology
10 (3):278–284 (1999)
407. Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass.
E. Demiralp; T. Cagin & W.A. Goddard III.
Physical Review Letters
82 (8):1708–1711 (1999)
406. The topomer-sampling model of protein folding.
D.A. Debe; M.J. Carlson & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
96 (6):2596–2601 (1999)
405. Protein Fold Determination from Sparse Distance Restraints: The Restrained Generic Protein Direct Monte Carlo Method.
D.A. Debe; M.J. Carlson; J. Sadanobu; S.I. Chan & W.A. Goddard III.
J. Phys. Chem. B
103 (15):3001–3008 (1999) DOI:
10.1021/jp983429+
404. GVB–RP: A reliable MCSCF wave function for large systems.
F. Faglioni & W.A. Goddard III.
International Journal of Quantum Chemistry
73 (1):1–22 (1999) DOI:
10.1002/(SICI)1097-461X(1999)73:1<1::AID-QUA1>3.0.CO;2-0
403. Ab Initio Quantum Mechanical Study of the Structures and Energies for the Pseudorotation of 5‘-Dehydroxy Analogues of 2‘-Deoxyribose and Ribose Sugars.
K.A. Brameld & W.A. Goddard III.
J. Am. Chem. Soc.
121 (5):985–993 (1999) DOI:
10.1021/ja982995f
402. Sigma-bond metathesis reactions of Sc(OCD3)2+ with water, ethanol, and 1-propanol: measurements of equilibrium constants, relative bond strengths, and absolute bond strengths22Dedicated to the memory of Ben Freiser to commemorate his many seminal contributions to mass spectrometry and gas phase ion chemistry.
K.C. Crellin; J.L. Beauchamp; W.A. Goddard; S. Geribaldi & M. Decouzon.
International Journal of Mass Spectrometry
182–
183 121–138 (1999) DOI:
10.1016/S1387-3806(98)14250-1
1998
401. Deformation Behavior of FCC Crystalline Metallic Nanowires Under High Strain Rates.
Y. Qi; H. Ikeda; T. Cagin; K. Samwer; W.L. Johnson & W.A. Goddard.
MRS Online Proceedings Library Archive
554 (1998) DOI:
10.1557/PROC-554-367
400. Calculation of Mechanical, Thermodynamic and Transport Properties of Metallic Glass Formers.
T. Çağin; Y. Kimura; Y. Qi; H. Li; H. Ikeda; W.L. Johnsonb & W.A. Goddard.
MRS Online Proceedings Library Archive
554 (1998) DOI:
10.1557/PROC-554-43
399. Diamond and Polycrystalline Diamond for MEMS Applications: Simulations and Experiments.
T. Çağin; J. Che; M.N. Gardos & W.A. Goddard III.
MRS Online Proceedings Library Archive
546 (1998) DOI:
10.1557/PROC-546-109
398. Novel algorithms for massively parallel, long-term, simulation of molecular dynamics systems.
A. Fijany; T. Çağin; A. Jaramillo-Botero & W. Goddard III.
Advances in Engineering Software
29 (3):441–450 (1998) DOI:
10.1016/S0965-9978(98)00053-2
397. Recent Advances in Simulation of Dendritic Polymers.
T. Çağin; P.J. Miklis; G. Wang; G. Zamanakos; R. Martin; H. Li; D.T. Mainz; V. Nagarajan & W.A. Goddard.
MRS Online Proceedings Library Archive
543 (1998) DOI:
10.1557/PROC-543-299
396. The role of enzyme distortion in the single displacement mechanism of family 19 chitinases.
K.A. Brameld & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
95 (8):4276–4281 (1998)
395. Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins.
D. Qiu; S. Dasgupta; P.M. Kozlowski; W.A. Goddard & T.G. Spiro.
J. Am. Chem. Soc.
120 (49):12791–12797 (1998) DOI:
10.1021/ja964472i
394. Chemisorption of Organics on Platinum. 2. Chemisorption of C2Hx and CHx on Pt(111).
J. Kua & W.A. Goddard.
J. Phys. Chem. B
102 (47):9492–9500 (1998) DOI:
10.1021/jp982527s
393. Chemisorption of Organics on Platinum. 1. The Interstitial Electron Model.
J. Kua & W.A. Goddard.
J. Phys. Chem. B
102 (47):9481–9491 (1998) DOI:
10.1021/jp9825260
392. Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate.
W.B. Floriano; M.A.C. Nascimento; G.B. Domont & W.A. Goddard.
Protein Science
7 (11):2301–2313 (1998) DOI:
10.1002/pro.5560071107
391. Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump.
T. Cagin; A. Jaramillo-Botero; G. Gao & W.A. Goddard III.
Nanotechnology
9 (3):143–152 (1998)
390. Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes.
G. Gao; T. �a?in & W.A. Goddard III.
Nanotechnology
9 (3):184–191 (1998)
389. A Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex Molecular Dynamics Systems.
A. Fijany; T. Çağin; A. Jaramillo-Botero & W.A. Goddard III.
Advances in Parallel Computing, E.H. D’Hollander, F.J. Peters, G.R. Joubert, U. Trottenberg and R. Völpel, Ed. North-Holland,pp.505–515
388. Conformational Equilibria of beta-Alanine and Related Compounds as Studied by NMR Spectroscopy.
F. Gregoire; S.H. Wei; E.W. Streed; K.A. Brameld; D. Fort; L.J. Hanely; J.D. Walls; W.A. Goddard & J.D. Roberts.
Journal of the American Chemical Society
120 (30):7537–7543 (1998)
387. Kinetic steps for α-helix formation.
R.A. Bertsch; N. Vaidehi; S.I. Chan & W.A. Goddard.
Proteins: Structure, Function, and Bioinformatics
33 (3):343–357 (1998) DOI:
10.1002/(SICI)1097-0134(19981115)33:3<343::AID-PROT4>3.0.CO;2-B
386. Efficient Monte Carlo method for free energy evaluation of polymer chains.
J. Sadanobu & W.A. Goddard.
Fluid Phase Equilibria
144 (1):415–425 (1998) DOI:
10.1016/S0378-3812(97)00286-0
385. Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures.
N.T. Huff; E. Demirapl; T. Cagin & W.A. Goddard III.
XVIII Intl. Congress on Glass Proc., M.K. Choudhary, N.T. Huff and C.H. Drummond III, Ed. p.61
384. New Interatomic Potentials for Silica.
N.T. Huff; W.A. Goddard III; T. Cagin & E. Demiralp.
Proceedings of XVIII International Congress on Glass, San Francisco, California, USA, July 5-10, 1998, American Ceramic Society,p.11
383. Position of K atoms in doped single-walled carbon nanotube crystals.
G. Gao; T. �a?in & W.A. Goddard III.
Physical Review Letters
80 (25):5556–5559 (1998)
382. Substrate assistance in the mechanism of family 18 chitinases: theoretical studies of potential intermediates and inhibitors11Edited by B. Honig.
K.A. Brameld; W.D. Shrader; B. Imperiali & W.A. Goddard.
Journal of Molecular Biology
280 (5):913–923 (1998) DOI:
10.1006/jmbi.1998.1890
381. Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors.
E. Demiralp & W.A. Goddard.
J. Phys. Chem. A
102 (14):2466–2471 (1998) DOI:
10.1021/jp9728161
380. Substrate Distortion to a Boat Conformation at Subsite −1 Is Critical in the Mechanism of Family 18 Chitinases.
K.A. Brameld & W.A. Goddard.
J. Am. Chem. Soc.
120 (15):3571–3580 (1998) DOI:
10.1021/ja972282h
379. Correlation Analysis of Chemical Bonds.
T. Yamasaki & W.A. Goddard.
J. Phys. Chem. A
102 (17):2919–2933 (1998) DOI:
10.1021/jp973195e
1997
378. Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters.
S. Ramachandran; B.-L. Tsai; M. Blanco; H. Chen; Y. Tang & W.A. Goddard.
J. Phys. Chem. A
101 (1):83–89 (1997) DOI:
10.1021/jp962041g
377. Pressure Induced Phase Transformations in Silica.
T. Çağin; E. Demiralp & W.A. Goddard.
MRS Online Proceedings Library Archive
492 (1997) DOI:
10.1557/PROC-492-287
376. Activated Complex Theory of Barite Scale Control Processes.
M. Blanco; Y. Tang; P. Shuler & W. a. Goddard.
Molecular Engineering
7 (3):491–514 (1997) DOI:
10.1023/A:1008253202081
375. Fluorination of diamond — C4F9I and CF3I photochemistry on diamond (100).
V.S. Smentkowski; J.T. Yates; X. Chen & W.A. Goddard.
Surface Science
370 (2):209–231 (1997) DOI:
10.1016/S0039-6028(96)00894-1
374. Conduction properties of the organic superconductor $\ensuremath{\kappa}\ensuremath{-}{(\mathrm{B}\mathrm{E}\mathrm{D}\mathrm{T}\ensuremath{-}\mathrm{T}\mathrm{T}\mathrm{F})}_{2}{\mathrm{Cu}(\mathrm{NCS})}_{2}$ based on Hubbard--unrestricted-Hartree-Fock band calculations.
E. Demiralp & W.A. Goddard.
Phys. Rev. B
56 (18):11907–11919 (1997) DOI:
10.1103/PhysRevB.56.11907
373. Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors.
E. Demiralp & W.A. Goddard III.
Journal of Physical Chemistry A
101 (43):8128–8131 (1997)
372. The SAM model for wear inhibitor performance of dithiophosphates on iron oxide.
S. Jiang; R. Frazier; E.S. Yamaguchi; M. Blanco; S. Dasgupta; Y. Zhou; T. Cagin; Y. Tang & W.A. Goddard III.
J. Phys. Chem. B
101 (39):7702–7709 (1997) DOI:
10.1021/jp963835y
371. Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from ab Initio Quantum Mechanical Calculations (LMP2/cc-pVTZ).
K. Brameld; S. Dasgupta & W.A. Goddard.
J. Phys. Chem. B
101 (24):4851–4859 (1997) DOI:
10.1021/jp970199a
370. Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box.
P. Miklis; T. Çaǧin & W.A. Goddard.
J. Am. Chem. Soc.
119 (32):7458–7462 (1997) DOI:
10.1021/ja964230i
369. Ab initio derived spectroscopic quality force fields for molecular modeling and dynamics.
S. Dasgupta; K.A. Brameld; C.-F. Fan & W.A. Goddard III.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
53 (8):1347–1363 (1997) DOI:
10.1016/S1386-1425(97)00035-8
368. Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite:? A Systematic Functional Group Approach.
C.L. Claypool; F. Faglioni; W.A. Goddard III; H.B. Gray; N.S. Lewis & R.A. Marcus.
Journal of Physical Chemistry B
101 (31):5978–5995 (1997)
367. Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite.
F. Faglioni; C.L. Claypool; N.S. Lewis & W.A. Goddard.
J. Phys. Chem. B
101 (31):5996–6020 (1997) DOI:
10.1021/jp9701808
366. Fast Ewald sums for general van der Waals potentials.
Z.-M. Chen; T. Çağin & W.A. Goddard.
Journal of Computational Chemistry
18 (11):1365–1370 (1997) DOI:
10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J
365. Generalized generalized gradient approximation: An improved density-functional theory for accurate orbital eigenvalues.
X. Hua; X. Chen & W.A. Goddard III.
Physical Review B
55 (24):16103–16109 (1997)
364. Influences of binding transitions on the homogeneous nucleation of mercury.
R.B. McClurg; R.C. Flagan & W.A. Goddard III.
Nanostructured Materials
9 (1–8):53–61 (1997)
363. The hindered rotor density-of-states interpolation function.
R.B. McClurg; R.C. Flagan & W.A. Goddard III.
Journal of Chemical Physics
106 (16):6675–6680 (1997)
362. The continuous configurational Boltzmann biased direct Monte Carlo method for free energy properties of polymer chains.
J. Sadanobu & W.A. Goddard III.
The Journal of Chemical Physics
106 (16):6722–6729 (1997) DOI:
10.1063/1.473669
361. The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A.
N. Vaidehi & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
94 (6):2466–2471 (1997)
360. MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation).
E. Demiralp; S. Dasgupta & W.A. Goddard.
J. Phys. Chem. A
101 (10):1975–1981 (1997) DOI:
10.1021/jp963004s
359. Nonthermally Accessible Phase for CO on the Si(100) Surface.
D. Hu; W. Ho; X. Chen; S. Wang & W.A. Goddard III.
Phys. Rev. Lett.
78 (6):1178–1181 (1997) DOI:
10.1103/PhysRevLett.78.1178
358. Molecular dynamics for very large systems on massively parallel computers: The MPSim program.
K.-T. Lim; S. Brunett; M. Iotov; R.B. McClurg; N. Vaidehi; S. Dasgupta; S. Taylor & W.A. Goddard.
Journal of Computational Chemistry
18 (4):501–521 (1997) DOI:
10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X
1996
357. The Hessian biased singular value decomposition method for optimization and analysis of force fields.
S. Dasgupta; T. Yamasaki & W.A. Goddard III.
Journal of Chemical Physics
104 (8):2898–2920 (1996)
356. Mechanism of Atmospheric Photooxidation of Aromatics: A Theoretical Study.
J.M. Andino; J.N. Smith; R.C. Flagan; W.A. Goddard III & J.H. Seinfeld.
Journal of Physical Chemistry
100 (26):10967–10980 (1996)
355. Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines.
S. Ramachandran; B.-L. Tsai; M. Blanco; H. Chen; Y. Tang & W.A. Goddard.
Langmuir
12 (26):6419–6428 (1996) DOI:
10.1021/la960646y
354. Novel structures from arc-vaporized carbon and metals: single-layer carbon nanotubes and metallofullerenes.
C.-H. Kiang; P. h. m. Van Loosdrecht; R. Beyers; J. r. Salem; D. s. Bethune; W. a. Goddard Iii; H. c. Dorn; P. Burbank & S. Stevenson.
Surf. Rev. Lett.
03 (01):765–769 (1996) DOI:
10.1142/S0218625X96001376
353. Crystal Structures and Properties of Nylon Polymers from Theory.
S. Dasgupta; W.B. Hammond & W.A. Goddard III.
J. Am. Chem. Soc.
118 (49):12291–12301 (1996) DOI:
10.1021/ja944125d
352. Evidence of hexatic phase formation in two-dimensional Lennard-Jones binary arrays.
M. Li; W.L. Johnson & W.A. Goddard III.
Phys. Rev. B
54 (17):12067–12072 (1996) DOI:
10.1103/PhysRevB.54.12067
351. Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry.
S. Jiang; S. Dasgupta; M. Blanco; R. Frazier; E.S. Yamaguchi; Y. Tang & W.A. Goddard III.
J. Phys. Chem.
100 (39):15760–15769 (1996) DOI:
10.1021/jp960649j
350. The Self-Assembled Monolayer Mechanism of Corrosion Inhibition for Iron Surfaces.
S. Ramachandran; B.L. Tsai; M. Blanco; H.J. Chen; Y. Tang & W.A. Goddard III.
New Techniques for Characterizing Corrosion and Stress Corrosion, R.H. Jones and D.R. Baer, Ed. The Minerals, Metals & Materials Society,p.117
349. Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters.
R.B. McClurg; R.C. Flagan & W.A. Goddard III.
Journal of Chemical Physics
105 (17):7648–7663 (1996)
348. Constant Temperature Constrained Molecular Dynamics: The Newton−Euler Inverse Mass Operator Method.
N. Vaidehi; A. Jain & W.A. Goddard.
J. Phys. Chem.
100 (25):10508–10517 (1996) DOI:
10.1021/jp953043o
347. Recent Developments in Quantum Mechanics and Molecular Dynamics with Applications to Problems in Materials, Catalysis, and Biochemistry.
W.A. Goddard III.
Proc. 10th Institute for Fundamental Chemistry 11th Symposium, Kyoto Japan, May 1995 57 (1996)
346. Saturation of the second hyperpolarizability for polyacetylenes.
D. Lu; B. Marten; M. Ringnalda; R.A. Friesner & W.A. Goddard.
Chemical Physics Letters
257 (3):224–228 (1996) DOI:
10.1016/0009-2614(96)00458-7
345. Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes.
C.-H. Kiang & W.A. Goddard III.
Physical Review Letters
76 (14):2515–2518 (1996)
344. Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam.
C.-H. Kiang; W.A. Goddard; R. Beyers & D.S. Bethune.
J. Phys. Chem.
100 (9):3749–3752 (1996) DOI:
10.1021/jp952636w
343. Atomistic structure for self-assembled monolayers of alkanethiols on Au(111) surfaces.
J.J. Gerdy & W.A. Goodard III.
J. Am. Chem. Soc.
118 (13):3233–3236 (1996) DOI:
10.1021/ja951784x
342. Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization?
C. Park; J.L. Campbell & W.A. Goddard III.
Journal of the American Chemical Society
118 (18):4235–4239 (1996)
341. Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets.
X. Chen; X. Hua; J. Hu; J.-M. Langlois & W.A. Goddard III.
Physical Review B
53 (3):1377–1387 (1996)
340. Catalytic effects of heavy metals on the growth of carbon nanotubes and nanoparticles.
C.-H. Kiang; W.A. Goddard; R. Beyers; J.R. Salem & D.S. Bethune.
Journal of Physics and Chemistry of Solids
57 (1):35–39 (1996) DOI:
10.1016/0022-3697(95)00087-9
1995
339. Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree—Fock and Generalized Valence Bond Wave Functions.
E.P. Bierwagen; T.R. Coley & W.A. Goddard.
Parallel Computing in Computational Chemistry, American Chemical Society,pp.84–96
338. Dual-space approach for density-functional calculations of two- and three-dimensional crystals using Gaussian basis functions.
X. Chen; J.-M. Langlois & W.A. Goddard.
Phys. Rev. B
52 (4):2348–2361 (1995) DOI:
10.1103/PhysRevB.52.2348
337. Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c.
W. Jentzen; M.C. Simpson; J.D. Hobbs; X. Song; T. Ema; N.Y. Nelson; C.J. Medforth; K.M. Smith; M. Veyrat; M. Mazzanti; R. Ramasseul; J.-C. Marchon; T. Takeuchi; W.A. Goddard & J.A. Shelnutt.
J. Am. Chem. Soc.
117 (45):11085–11097 (1995) DOI:
10.1021/ja00150a008
336. Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling.
J.S. Evans; S.I. Chan & W.A. Goddard III.
Protein Science
4 (10):2019–2031 (1995) DOI:
10.1002/pro.5560041007
335. Hessian biased force field for polysilane polymers.
C.B. Musgrave; S. Dasgupta & W.A. Goddard.
J. Phys. Chem.
99 (36):13321–13333 (1995) DOI:
10.1021/j100036a004
334. Dielectric properties of poly(vinylidene fluoride) from molecular dynamics simulations.
N. Karasawa & W.A. Goddard III.
Macromolecules
28 (20):6765–6772 (1995) DOI:
10.1021/ma00124a010
333. Ab initio predictions of large hyperpolarizability push-pull polymers. Julolidinyl-n-isoxazolone and julolidinyl-n-N,N′-diethylthiobarbituric acid.
D. Lu; B. Marten; Y. Cao; M.N. Ringnalda; R.A. Friesner & W.A. Goddard.
Chemical Physics Letters
242 (6):543–547 (1995) DOI:
10.1016/0009-2614(95)00793-4
332. Electron-transfer boat-vibration mechanism for superconductivity in organic molecules based on BEDT-TTF.
E. Demiralp; S. Dasgupta & W.A. Goddard.
J. Am. Chem. Soc.
117 (31):8154–8158 (1995) DOI:
10.1021/ja00136a012
331. The surface-radical-surface-olefin recombination step for CVD growth of diamond. Calculation of the rate constant from first principles.
C.B. Musgrave; S.J. Harris & W.A. Goddard III.
Chemical Physics Letters
247 (4):359–365 (1995) DOI:
10.1016/S0009-2614(95)01243-5
330. Polarization Effects in the AgBr Interaction Potential.
C.-H. Kiang & W.A.I. Goddard.
J. Phys. Chem.
99 (39):14334–14339 (1995) DOI:
10.1021/j100039a021
329. Carbon nanotubes with single-layer walls.
C.-H. Kiang; W.A. Goddard; R. Beyers & D.S. Bethune.
Carbon
33 (7):903–914 (1995) DOI:
10.1016/0008-6223(95)00019-A
328. Effects of Catalyst Promoters on the Growth of Single-Layer Carbon Nanotubes.
C.-H. Kiang; W.A. Goddard III; R. Beyers; J.R. Salem & D.S. Bethune.
MRS Online Proceedings Library Archive
359 69–73 (1995) DOI:
10.1557/PROC-359-69
327. First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory.
X. Chen; A. Mintz; J. Hu; X. Hua; J. Zinck & W.A. Goddard III.
Journal of Vacuum Science and Technology B
13 (4):1715–1727 (1995)
326. De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology.
J.S. Evans; S.I. Chan; A.M. Mathiowetz & W.A. Goddard III.
Protein Science
4 (6):1203–1216 (1995) DOI:
10.1002/pro.5560040618
325. Building proteins from Cα coordinates using the dihedral probability grid Monte Carlo method.
A.M. Mathiowetz & W.A. Goddard.
Protein Science
4 (6):1217–1232 (1995) DOI:
10.1002/pro.5560040619
324. Prediction of new donors for organic superconductors.
E. Demiralp & W.A. Goddard.
Synthetic Metals
72 (3):297–299 (1995) DOI:
10.1016/0379-6779(95)03302-5
323. Stabilizing the Boat Conformation of Cyclohexane Rings.
S. Dasgupta; Y. Tang; J.M. Moldowan; R.M.K. Carlson & W.A. Goddard III.
Journal of the American Chemical Society
117 (24):6532–6534 (1995)
322. Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA.
C. Park; J.L. Campbell & W.A. Goddard.
J. Am. Chem. Soc.
117 (23):6287–6291 (1995) DOI:
10.1021/ja00128a017
321. Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio).
Y. Guo & W.A. Goddard III.
Chemical Physics Letters
237 (1–2):72–76 (1995)
320. Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials.
W.A. Goddard; D. Lu; G. Chen & J.W. Perry.
Computer-Aided Molecular Design, American Chemical Society,pp.341–358
319. Experimental and Theoretical Studies of Co(CH4)x+ with x = 1-4.
C.L. Haynes; P.B. Armentrout; J.K. Perry & W.A. Goddard.
J. Phys. Chem.
99 (17):6340–6346 (1995) DOI:
10.1021/j100017a013
318. Free energy and surface tension of arbitrarily large Mackay icosahedral clusters.
R.B. McClurg; R.C. Flagan & W.A. Goddard III.
Journal of Chemical Physics
102 (8):3322–3330 (1995)
317. Hyperpolarizabilities of Push-Pull Polyenes: Molecular Orbital and Valence-Bond Charge-Transfer Models
J.W. Perry, S.R. Marder, F. Meyers, D. Lu, G. Chen, W.A. Goddard III, J.L. Brédas and B.M. Pierce
In:
Polymers for Second-Order Nonlinear Optics; ACS Symposium Series, No. 601; American Chemical Society, 1995, pp.45–56.
DOI:
10.1021/bk-1995-0601.ch003
1994
316. Atomistic Simulation of Materials.
W.A. Goddard III; N. Karasawa; R. Donnelly; J. Wendel; C.B. Musgrave; J.-M. Langlois; K.T. Lim; S. Dasgupta; J.. Gerdy; X. Chen; H.Q. Ding; M.N. Ringnalda; R. Friesner; T. Yamasaki; T. Cagin; A. Jain; J. Kerins & T. Maekawa.
Molecular Modeling: The Chemistry of the XXI Century, World Scientific,pp.65–130
315. New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two‐electron integral corrections.
B.H. Greeley; T.V. Russo; D.T. Mainz; R.A. Friesner; J. Langlois; W.A. Goddard; R.E. Donnelly & M.N. Ringnalda.
The Journal of Chemical Physics
101 (5):4028–4041 (1994) DOI:
10.1063/1.467520
314. Accurate first principles calculation of molecular charge distributions and solvation energies from ab initio quantum mechanics and continuum dielectric theory.
D.J. Tannor; B. Marten; R. Murphy; R.A. Friesner; D. Sitkoff; A. Nicholls; B. Honig; M. Ringnalda & W.A. Goddard III.
Journal of the American Chemical Society
116 (26):11875–11882 (1994)
313. Valence-Bond Charge-Transfer Model for Nonlinear Optical Properties of Charge-Transfer Organic Molecules.
D. Lu; G. Chen; J.W. Perry & W.A. Goddard.
J. Am. Chem. Soc.
116 (23):10679–10685 (1994) DOI:
10.1021/ja00102a037
312. Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET).
E. Demiralp & W.A. Goddard.
J. Phys. Chem.
98 (39):9781–9785 (1994) DOI:
10.1021/j100090a011
311. Energetics of Third-Row Transition Metal Methylidene Ions MCH2+ (M = La, Hf, Ta, W, Re, Os, Ir, Pt, Au).
K.K. Irikura & W.A. Goddard.
J. Am. Chem. Soc.
116 (19):8733–8740 (1994) DOI:
10.1021/ja00098a036
310. Resonant tunneling through quantum-dot arrays.
G. Chen; G. Klimeck; S. Datta; G. Chen & W.A. Goddard.
Phys. Rev. B
50 (11):8035–8038 (1994) DOI:
10.1103/PhysRevB.50.8035
309. Pseudospectral contracted configuration interaction from a generalized valence bond reference.
R.B. Murphy; R.A. Friesner; M.N. Ringnalda & W.A. Goddard III.
Journal of Chemical Physics
101 (4):2986–2994 (1994)
308. Electronic Structures of Halogenated Porphyrins: Spectroscopic Properties of ZnTFPPX8 (TFPPX8 = Octa-.beta.-halotetrakis(pentafluorophenyl)porphyrin; X = Cl, Br).
T. Takeuchi; H.B. Gray & W.A. Goddard.
J. Am. Chem. Soc.
116 (21):9730–9732 (1994) DOI:
10.1021/ja00100a043
307. Rule-Based Trial Wave Functions for Generalized Valence Bond Theory.
J.-M. Langlois; T. Yamasaki; R.P. Muller & W.A.I. Goddard.
J. Phys. Chem.
98 (51):13498–13505 (1994) DOI:
10.1021/j100102a012
306. Protein simulations using techniques suitable for very large systems: The cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics.
A.M. Mathiowetz; A. Jain; N. Karasawa & W.A. Goddard III.
Proteins: Structure, Function, and Bioinformatics
20 (3):227–247 (1994) DOI:
10.1002/prot.340200304
305. Trends in Sc+-Alkyl Bond Strengths.
J.K. Perry & W.A. Goddard.
J. Am. Chem. Soc.
116 (11):5013–5014 (1994) DOI:
10.1021/ja00090a067
304. Mechanism and energetics for dehydrogenation of methane by gaseous iridium ions.
J.K. Perry; G. Ohanessian & W.A. Goddard III.
Organometallics
13 (5):1870–1877 (1994) DOI:
10.1021/om00017a050
303. Contributions of the Thymine Methyl Group to the Specific Recognition of Poly- and Mononucleotides: An Analysis of the Relative Free Energies of Solvation of Thymine and Uracil.
K.W. Plaxco & W.A. Goddard III.
Biochemistry
33 (10):3050–3054 (1994) DOI:
10.1021/bi00176a038
302. Catalytic Synthesis of Single-Layer Carbon Nanotubes with a Wide Range of Diameters.
C.-H. Kiang; W.A.I. Goddard; R. Beyers; J.R. Salem & D.S. Bethune.
J. Phys. Chem.
98 (26):6612–6618 (1994) DOI:
10.1021/j100077a030
301. Valence‐bond charge‐transfer solvation model for nonlinear optical properties of organic molecules in polar solvents.
G. Chen; D. Lu & W.A. Goddard.
The Journal of Chemical Physics
101 (7):5860–5864 (1994) DOI:
10.1063/1.467302
300. The valence‐bond charge‐transfer‐exciton model for predicting nonlinear optical properties (hyperpolarizabilities and saturation length) of polymeric materials.
D. Lu; G. Chen & W.A. Goddard.
J. Chem. Phys.
101 (6):4920–4930 (1994) DOI:
10.1063/1.467414
299. Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control.
E.P. Bierwagen; J.E. Bercaw & W.A. Goddard.
J. Am. Chem. Soc.
116 (4):1481–1489 (1994) DOI:
10.1021/ja00083a037
298. A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions.
R.P. Muller; J. Langlois; M.N. Ringnalda; R.A. Friesner & W.A. Goddard.
The Journal of Chemical Physics
100 (2):1226–1235 (1994) DOI:
10.1063/1.466653
1993
297. Infinite-range Heisenberg model and high-temperature superconductivity.
J. Tahir-Kheli & W.A. Goddard.
Phys. Rev. B
48 (17):13002–13017 (1993) DOI:
10.1103/PhysRevB.48.13002
296. Hydrogen bonding in the benzene-ammonia dimer.
D.A. Rodham; S. Suzuki; R.D. Suenram; F.J. Lovas; S. Dasgupta; W.A. Goddard III & G.A. Blake.
Nature
632 (6422):735–737 (1993)
295. Polyoxymethylene: the Hessian biased force field for molecular dynamics simulations.
S. Dasgupta; K.A. Smith & W.A. Goddard.
J. Phys. Chem.
97 (42):10891–10902 (1993) DOI:
10.1021/j100144a001
294. Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors.
J. Tahir-Kheli & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
90 (21):9959–9962 (1993)
293. Electron-phonon interactions and superconductivity in ${\mathrm{K}}_{3}$${\mathrm{C}}_{60}$.
G. Chen; Y. Guo; N. Karasawa & W.A. Goddard.
Phys. Rev. B
48 (18):13959–13970 (1993) DOI:
10.1103/PhysRevB.48.13959
292. Molecular complexes of small alkanes with cobalt(1+).
J.K. Perry; G. Ohanessian & W.A. Goddard.
J. Phys. Chem.
97 (20):5238–5245 (1993) DOI:
10.1021/j100122a012
291. Design superiority of palindromic DNA sites for site-specific recognition of proteins: Tests using protein stitchery.
C. Park; J.L. Campbell & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
90 (11):4892–4896 (1993)
290. Phenomenological many-body potentials from the interstitial electron model. I. Dynamic properties of metals.
M. Li & W.A. Goddard III.
J. Chem. Phys.
98 (10):7995–8003 (1993)
289. Mechanism of superconductivity in K_3C_(60).
G. Chen & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
90 (4):1350–1353 (1993)
288. Effective Hamiltonians for motions with disparate time scales: The quantum shell model and the classical statistical shell model.
C. Kiang & W.A. Goddard.
The Journal of Chemical Physics
98 (2):1451–1457 (1993) DOI:
10.1063/1.464309
287. Exact solution to a strongly coupled Hubbard model in one dimension for high-${\mathit{T}}_{\mathit{c}}$ superconductors.
J. Tahir-Kheli & W.A. Goddard.
Phys. Rev. B
47 (2):1116–1118 (1993) DOI:
10.1103/PhysRevB.47.1116
286. Spin and charge dynamics in a one-dimensional two-band Hubbard model.
H.-Q. Ding & W.A. Goddard III.
Physical Review B
47 (2):1149–1152 (1993)
1992
285. Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions.
H. Ding; N. Karasawa & W.A. Goddard.
The Journal of Chemical Physics
97 (6):4309–4315 (1992) DOI:
10.1063/1.463935
284. Elementary excitations for the two-dimensional quantum Heisenberg antiferromagnet.
G. Chen; H.-Q. Ding & W.A. Goddard.
Phys. Rev. B
46 (5):2933–2938 (1992) DOI:
10.1103/PhysRevB.46.2933
283. Band structure, magnetic fluctuations, and quasiparticle nature of the two-dimensional three-band Hubbard model.
H.-Q. Ding; G.H. Lang & W.A. Goddard III.
Phys. Rev. B
46 (21):14317–14320 (1992) DOI:
10.1103/PhysRevB.46.14317
282. Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, fluoro, chloro, bromo, iodo, silyl).
K.K. Irikura; W.A. Goddard & J.L. Beauchamp.
J. Am. Chem. Soc.
114 (1):48–51 (1992) DOI:
10.1021/ja00027a006
281. Benzene Forms Hydrogen Bonds with Water.
S. Suzuki; P.G. Green; R.E. Bumgarner; S. Dasgupta; W.A. Goddard III & G.A. Blake.
Science
257 (5072):942–944 (1992) DOI:
10.1126/science.257.5072.942
280. Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures.
T. Cagin; N. Karasawa; S. Dasgupta & W.A. Goddard.
MRS Online Proceedings Library Archive
278 (1992) DOI:
10.1557/PROC-278-61
279. The Hessian biased force field for silicon nitride ceramics: Predictions of thermodynamic and mechanical properties for α‐ and β‐Si3N4.
J.A. Wendel & W.A. Goddard.
The Journal of Chemical Physics
97 (7):5048–5062 (1992) DOI:
10.1063/1.463859
278. Force fields, structures, and properties of poly(vinylidene fluoride) crystals.
N. Karasawa & W.A.I. Goddard.
Macromolecules
25 (26):7268–7281 (1992) DOI:
10.1021/ma00052a031
277. Inequivalence of equivalent bonds: Symmetry breaking in Co(CH3)2+.
J.K. Perry; W.A. Goddard & G. Ohanessian.
The Journal of Chemical Physics
97 (10):7560–7572 (1992) DOI:
10.1063/1.463476
276. Protein stitchery: Design of a protein for selective binding to a specific DNA sequence.
C. Park; J.L. Campbell & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
89 (19):9094–9096 (1992)
275. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.
A.K. Rappé; C.J. Casewit; K.S. Colwell; W.A. Goddard III & W.M. Skiff.
Journal of the American Chemical Society
114 (25):10024–10035 (1992)
274. The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells.
H.-Q. Ding; N. Karasawa & W.A. Goddard.
Chemical Physics Letters
196 (1):6–10 (1992) DOI:
10.1016/0009-2614(92)85920-6
273. Optimal spline cutoffs for Coulomb and van der Waals interactions.
H.-Q. Ding; N. Karasawa & W.A. Goddard.
Chemical Physics Letters
193 (1):197–201 (1992) DOI:
10.1016/0009-2614(92)85708-I
1991
272. Mechanical properties and force field parameters for polyethylene crystal.
N. Karasawa; S. Dasgupta & W.A. Goddard.
J. Phys. Chem.
95 (6):2260–2272 (1991) DOI:
10.1021/j100159a031
271. Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides.
T.R. Coley; W.A. Goddard III & J.D. Baldeschwieler.
Journal of Vacuum Science and Technology B
9 (2):470–474 (1991)
270. Scanning tunneling microscopy of DNA: Atom-resolved imaging, general observations and possible contrast mechanism.
M.G. Youngquist; R.J. Driscoll; T.R. Coley; W.A. Goddard & J.D. Baldeschwieler.
Journal of Vacuum Science and Technology B
9 (2):1304–1308 (1991)
269. Theoretical studies of a hydrogen abstraction tool for nanotechnology.
C.B. Musgrave; J.K. Perry; R.C. Merkle & W.A. Goddard III.
Nanotechnology
2 (4):187–195 (1991)
268. Prediction of fullerene packing in C_(60) and C_(70) crystals.
Y. Guo; N. Karasawa & W.A. Goddard III.
Nature
351 (6326):464–467 (1991)
267. The Quantum Chemistry View of High Temperature Superconductors.
A. Goddard.
Proceedings of the 39th Scottish Universities Summer School in Physics - Igh Temp. Supercond. 351–392 (1991)
266. Photoinitiated hydrogen-atom reactions in carbon dioxide-hydrogen bromide complexes.
S.K. Shin; C. Wittig & W.A. Goddard.
J. Phys. Chem.
95 (21):8048–8053 (1991) DOI:
10.1021/j100174a011
265. Canonical Dynamics Simulations of Single Chain Polyethylene.
T. Cagin; W.A. Goddard III & M.L. Ary.
Comput. Polym. Sci.
1 (4):241–248 (1991)
264. Charge equilibration for molecular dynamics simulations.
A.K. Rappe & W.A. Goddard.
J. Phys. Chem.
95 (8):3358–3363 (1991) DOI:
10.1021/j100161a070
1990
263. DREIDING: A generic force field for molecular simulations.
S.L. Mayo; B.D. Olafson & W.A. Goddard III.
Journal of Physical Chemistry
94 (26):8897–8909 (1990)
262. Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes.
S.K. Shin; W.A. Goddard III & J.L. Beauchamp.
Journal of Chemical Physics
93 (7):4986–4993 (1990)
261. Valence-bond concepts in transition metals: metal hydride diatomic cations.
G. Ohanessian & W.A. Goddard.
Acc. Chem. Res.
23 (11):386–392 (1990) DOI:
10.1021/ar00179a007
260. Prospects for the involvement of transition metals in the chemistry of diffuse interstellar clouds: formation of FeH+ by radiative association.
K.K. Irikura; W.A. Goddard III & J.L. Beauchamp.
International Journal of Mass Spectrometry and Ion Processes
99 (3):213–222 (1990) DOI:
10.1016/0168-1176(90)85031-V
259. Theoretical study of transition-metal hydrides. 5. Hafnium to mercury (HfH+ through HgH+), barium and lanthanum (BaH+ and LaH+).
G. Ohanessian; M.J. Brusich & W.A. Goddard.
J. Am. Chem. Soc.
112 (20):7179–7189 (1990) DOI:
10.1021/ja00176a016
258. Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes.
S.K. Shin; W.A. Goddard & J.L. Beauchamp.
J. Phys. Chem.
94 (18):6963–6969 (1990) DOI:
10.1021/j100381a010
257. Pseudospectral generalized valence‐bond calculations: Application to methylene, ethylene, and silylene.
J. Langlois; R.P. Muller; T.R. Coley; W.A. Goddard; M.N. Ringnalda; Y. Won & R.A. Friesner.
The Journal of Chemical Physics
92 (12):7488–7497 (1990) DOI:
10.1063/1.458184
256. Starburst dendrimers: Molecular-level control of size, shape, surface chemistry, topology, and flexibility from atoms to macroscopic matter.
D.A. Tomalia; A.M. Naylor & W.A. Goddard III.
Angewandte Chemie International Edition in English
29 (2):138–175 (1990) DOI:
10.1002/anie.199001381
1980s
1989
255. Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA.
K.W. Plaxco; A.M. Mathiowetz & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
86 (24):9841–9845 (1989)
254. Interstitial-electron model for lattice dynamics in fcc metals.
M. Li & W.A.I. Goddard.
Physical Review B
40 (18):12155–12163 (1989)
253. Acceleration of convergence for lattice sums.
N. Karasawa & W.A. Goddard.
J. Phys. Chem.
93 (21):7320–7327 (1989) DOI:
10.1021/j100358a012
252. Hessian-biased force fields from combining theory and experiment.
S. Dasgupta & W.A. Goddard III.
Journal of Chemical Physics
90 (12):7207–7215 (1989)
251. Structures and reactivity of neutral and cationic molybdenum methylidene complexes.
E.V. Anslyn & W.A. Goddard.
Organometallics
8 (6):1550–1558 (1989) DOI:
10.1021/om00108a030
250. Research opportunities on clusters and cluster-assembled materials—A Department of Energy, Council on Materials Science Panel Report*.
R.P. Andres; R.S. Averback; W.L. Brown; L.E. Brus; W.A. Goddard III; A. Kaldor; S.G. Louie; M. Moscovits; P.S. Peercy; S.J. Riley; R.W. Siegel; F. Spaepen & Y. Wang.
Journal of Materials Research
4 (3):704–736 (1989) DOI:
10.1557/JMR.1989.0704
249. Application of Simulation and Theory to Biocatalysis and Biomimetics.
A.M. Naylor & W.A. Goddard.
Biocatalysis and Biomimetics, American Chemical Society,pp.65–87
248. Superconducting Properties of Copper Oxide High-Temperature Superconductors.
G. Chen; J.-M. Langolis; Y. Gou & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America
86 (10):3447–3451 (1989)
247. Starburst dendrimers. 5. Molecular shape control.
A.M. Naylor; W.A. Goddard; G.E. Kiefer & D.A. Tomalia.
J. Am. Chem. Soc.
111 (6):2339–2341 (1989) DOI:
10.1021/ja00188a079
246. Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction.
E.A. Carter & W.A. Goddard.
Surface Science
209 (1):243–289 (1989) DOI:
10.1016/0039-6028(89)90071-X
245. Response: Magnon-Exchange Pairing and Superconductivity.
G. Chen; J.M. Langlois; Y. Guo & W.A. Goddard III.
Science
243 (4890):547–548 (1989)
1988
244. Phase transitions of polymethylene single chains from Monte Carlo-simulated annealing.
N. Karasawa & W.A. Goddard.
J. Phys. Chem.
92 (20):5828–5832 (1988) DOI:
10.1021/j100331a055
243. Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds.
E.A. Carter & W.A. Goddard.
J. Phys. Chem.
92 (20):5679–5683 (1988) DOI:
10.1021/j100331a026
242. Optimized two-electron-integral transformation procedures for vector-concurrent computer architectures.
J.N. Hurley; D.L. Huestis & W.A. Goddard.
J. Phys. Chem.
92 (17):4880–4883 (1988) DOI:
10.1021/j100328a016
241. The surface atomic oxyradical mechanism for Ag-catalyzed olefin epoxidation.
E.A. Carter & W.A. Goddard III.
Journal of Catalysis
112 (1):80–92 (1988) DOI:
10.1016/0021-9517(88)90122-4
240. Simulation of Atoms and Molecules.
W.A. Goddard III.
Biotechnology and Materials Science, Chemistry for the Future, M.L. Good and J.K. Barton, Ed. American Chemical Society,pp.71–84
239. The carbon-carbon double bond of tetrafluoroethylene.
E.A. Carter & W.A. Goddard.
J. Am. Chem. Soc.
110 (12):4077–4079 (1988) DOI:
10.1021/ja00220a079
238. Early- versus late-transition-metal-oxo bonds: the electronic structure of oxovanadium(1+) and oxoruthenium(1+).
E.A. Carter & W.A. Goddard.
J. Phys. Chem.
92 (8):2109–2115 (1988) DOI:
10.1021/j100319a005
237. Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions.
E.A. Carter & W.A. Goddard.
The Journal of Chemical Physics
88 (5):3132–3140 (1988) DOI:
10.1063/1.453957
236. Modeling Fischer-Tropsch chemistry. The thermochemistry and insertion kinetics of ClRuH(CH2).
E.A. Carter & W.A. Goddard III.
Organometallics
7 (3):675–686 (1988) DOI:
10.1021/om00093a017
235. Charge density waves, spin density waves, and Peierls distortions in one-dimensional metals. 2. Generalized valence bond studies of copper, silver, gold, lithium and sodium.
M.H. McAdon & W.A. Goddard III.
J. Phys. Chem.
92 (5):1352–1365 (1988) DOI:
10.1021/j100316a067
234. Theoretical studies of silicon-containing molecules.
D.S. Horowitz & W.A. Goddard.
Journal of Molecular Structure: THEOCHEM
163 207–237 (1988) DOI:
10.1016/0166-1280(88)80391-9
233. Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials.
Y. Guo; J.-M. Langlois & W.A. Goddard III.
Science
239 (4842):896–899 (1988)
232. The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics.
G. Chen & W.A. Goddard III.
Science
239 (4842):899–902 (1988)
231. Correlation‐consistent singlet–triplet gaps in substituted carbenes.
E.A. Carter & W.A. Goddard.
The Journal of Chemical Physics
88 (3):1752–1763 (1988) DOI:
10.1063/1.454099
230. Charge density waves, spin density waves, and Peierls distortions in one‐dimensional metals. I. Hartree–Fock studies of Cu, Ag, Au, Li, and Na.
M.H. McAdon & W.A. Goddard III.
J. Chem. Phys.
88 (1):277–302 (1988) DOI:
10.1063/1.454654
229. Thermochemistry of silaethylene and methylsilylene from experiment and theory.
S.K. Shin; K.K. Irikura; J.L. Beauchamp & W.A. Goddard.
J. Am. Chem. Soc.
110 (1):24–30 (1988) DOI:
10.1021/ja00209a003
228. Metallacyclobutadiene versus metallatetrahedrane structures for Cl3MoC3H3 complexes.
E.V. Anslyn; M.J. Brusich & W.A. Goddard III.
Organometallics
7 (1):98–105 (1988) DOI:
10.1021/om00091a018
1987
227. Reaction mechanism for fluorine etching of silicon.
B.J. Garrison & W.A. Goddard III.
Phys. Rev. B
36 (18):9805–9808 (1987) DOI:
10.1103/PhysRevB.36.9805
226. Theoretical studies of transition-metal hydrides. 2. Calcium monohydride(1+) through zinc monohydride(1+).
J.B. Schilling; W.A. Goddard & J.L. Beauchamp.
J. Phys. Chem.
91 (22):5616–5623 (1987) DOI:
10.1021/j100306a024
225. Bond energy and other properties of the rhenium-rhenium quadruple bond.
D.C. Smith & W.A. Goddard III.
J. Am. Chem. Soc.
109 (19):5580–5583 (1987) DOI:
10.1021/ja00253a003
224. Theoretical studies of transition-metal methyl ions, MCH3+ (M = Sc, Cr, Mn, Zn, Y, Mo, Tc, Pd, Cd).
J.B. Schilling; W.A. Goddard III & J.L. Beauchamp.
J. Am. Chem. Soc.
109 (19):5573–5580 (1987) DOI:
10.1021/ja00253a002
223. Theoretical studies of transition-metal hydrides. 3. SrH+ through CdH+.
J.B. Schilling; W.A. Goddard III & J.L. Beauchamp.
J. Am. Chem. Soc.
109 (19):5565–5573 (1987) DOI:
10.1021/ja00253a001
222. New predictions for singlet-triplet gaps of substituted carbenes.
E.A. Carter & W.A. Goddard.
J. Phys. Chem.
91 (18):4651–4652 (1987) DOI:
10.1021/j100302a003
221. Theoretical studies of transition-metal hydrides. 4. Comparison of the transition-metal dihydride ions: chromium dihydride(1+) and molybdenum dihydride(1+).
J.B. Schilling; W.A. Goddard & J.L. Beauchamp.
J. Phys. Chem.
91 (17):4470–4476 (1987) DOI:
10.1021/j100301a011
220. Dissociation energetics of SiF systems of relevance to etching reactions.
B.J. Garrison & W.A. Goddard.
The Journal of Chemical Physics
87 (2):1307–1314 (1987) DOI:
10.1063/1.453706
219. Theoretical studies of electron transfer in metal dimers: XY+→X+Y, where X, Y=Be, Mg, Ca, Zn, Cd.
R.J. Cave; D.V. Baxter; W.A. Goddard & J.D. Baldeschwieler.
The Journal of Chemical Physics
87 (2):926–935 (1987) DOI:
10.1063/1.453247
218. Generalized valence bond studies of metallic bonding: naked clusters and applications to bulk metals.
M.H. McAdon & W.A. Goddard.
J. Phys. Chem.
91 (10):2607–2626 (1987) DOI:
10.1021/j100294a032
217. Methylidene migratory insertion into a ruthenium-hydrogen bond.
E.A. Carter & W.A. Goddard.
J. Am. Chem. Soc.
109 (2):579–580 (1987) DOI:
10.1021/ja00236a044
216. Electron correlation, basis sets, and the methylene singlet–triplet gap.
E.A. Carter & W.A. Goddard.
The Journal of Chemical Physics
86 (2):862–865 (1987) DOI:
10.1063/1.452287
1986
215. Theoretical Chemistry Comes Alive: Full Partner with Experiment.
W. Spindel; R. Simon & W. Goddard III.
Frontiers in the Chemical Sciences, American Association for the Advancement of Science,pp.131–143
214. Theoretical studies of oxidative addition and reductive elimination. 3. Carbon-hydrogen and carbon-carbon reductive coupling from palladium and platinum bis(phosphine) complexes.
J.J. Low & W.A. Goddard.
J. Am. Chem. Soc.
108 (20):6115–6128 (1986) DOI:
10.1021/ja00280a003
213. Bonding in transition-metal methylene complexes. 3. Comparison of chromium and rubidium carbenes: prediction of stable LnM(CXY) systems.
E.A. Carter & W.A. Goddard.
J. Am. Chem. Soc.
108 (16):4746–4754 (1986) DOI:
10.1021/ja00276a011
212. The generalized resonating valence bond description of cyclobutadiene.
A.F. Voter & W.A. Goddard.
J. Am. Chem. Soc.
108 (11):2830–2837 (1986) DOI:
10.1021/ja00271a008
211. Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states.
E.A. Carter & W.A. Goddard.
J. Am. Chem. Soc.
108 (9):2180–2191 (1986) DOI:
10.1021/ja00269a010
210. Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy.
M.A. Hanratty; E.A. Carter; J.L. Beauchamp; W.A. Goddard III; A.J. Illies & M.T. Bowers.
Chem. Phys. Lett.
123 (4):239–242 (1986) DOI:
10.1016/0009-2614(86)80064-1
209. Relation between singlet-triplet gaps and bond energies.
E.A. Carter & W.A. Goddard.
J. Phys. Chem.
90 (6):998–1001 (1986) DOI:
10.1021/j100278a006
208. Theoretical studies of transition-metal hydrides. 1. Bond energies for MH+ with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn.
J.B. Schilling; W.A. Goddard III & J.L. Beauchamp.
J. Am. Chem. Soc.
108 (4):582–584 (1986) DOI:
10.1021/ja00264a004
207. Geometrical characteristics from experiment and theory of isostructural complexes involving palladium and platinum-methyl bonds.
J.M. Wisner; T.J. Bartczak; J.A. Ibers; J.J. Low & W.A. Goddard.
J. Am. Chem. Soc.
108 (2):347–348 (1986) DOI:
10.1021/ja00262a055
206. Theoretical studies of oxidative addition and reductive elimination. 2. Reductive coupling of hydrogen-hydrogen, hydrogen-carbon, and carbon-carbon bonds from palladium and platinum complexes.
J.J. Low & W.A. Goddard.
Organometallics
5 (4):609–622 (1986) DOI:
10.1021/om00135a001
205. A theoretical study of collision induced desorption spectroscopy from Si(111) surfaces.
Y. Zeiri; J.J. Low & W.A. Goddard.
J. Chem. Phys.
84 (4):2408–2420 (1986) DOI:
10.1063/1.450353
204. Optical spectrum and Jahn-Teller splitting of Cu2+ sites in K2CuF4 based on ab initio studies of (CuF6)4− clusters.
S.Y. Shashkin & W.A. Goddard.
Phys. Rev. B
33 (2):1353–1359 (1986) DOI:
10.1103/PhysRevB.33.1353
203. Electron correlation effects in ligand field parameters and other properties of copper(II) fluoride.
S.Y. Shashkin & W.A. Goddard III.
J. Phys. Chem.
90 (2):255–260 (1986) DOI:
10.1021/j100274a010
1985
202. New concepts of metallic bonding based on valence-bond ideas.
M.H. McAdon & W.A. Goddard III.
Phys. Rev. Lett.
55 (23):2563–2566 (1985) DOI:
10.1103/PhysRevLett.55.2563
201. New concepts of bonding in nonperiodic metallic systems.
M.H. McAdon & W.A. Goddard.
Journal of Non-Crystalline Solids
75 (1):149–159 (1985) DOI:
10.1016/0022-3093(85)90216-9
200. Theoretical chemistry comes alive.
W.A. Goddard III.
Engineering and Science
49 (1):2–8 (1985)
199. 2s + 2s Reactions at transition metals. Part 3. Dichlorotitanacyclopropane. The structure and reactivity of a metallacyclopropane.
M.L. Steigerwald & W.A. Goddard III.
J. Am. Chem. Soc.
107 (18):5027–5035 (1985) DOI:
10.1021/ja00304a001
198. Intraatomic exchange and the violation of Hund’s rule in twisted ethylene.
A.F. Voter; M.M. Goodgame & W.A. Goddard.
Chemical Physics
98 (1):7–14 (1985) DOI:
10.1016/0301-0104(85)80089-6
197. Parameters and Validity of Force-Field Models of Silicon Using Ab Initio Calculations on Small Clusters.
A. Zur; T.C. McGill; W.A. Goddard III; C. Kimerling & J.M. Parsey.
Proceedings of the 13th International Conference on Defects in Semiconductors, Metallurgical Society of AIME,pp.235–241
196. Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene.
J.N. ALLISON & W.A. GODDARD.
Solid State Chemistry in Catalysis, American Chemical Society,pp.23–36
195. Oxidative dehydrogenation of methanol to formaldehyde.
J.N. Allison & W.A. Goddard III.
Journal of Catalysis
92 (1):127–135 (1985)
194. Donor-acceptor OXO bonds to N, P, As and Sb states of III–V semiconductors.
R. Chang & W.A. Goddard III.
Surface Science
149 (2–3):341–348 (1985)
193. Theoretical Chemistry Comes Alive: Full Partner with Experiment.
W.A. Goddard III.
Science
227 (4689):917–923 (1985) DOI:
10.1126/science.227.4689.917
192. Modified generalized valence-bond method: a simple correction for the electron correlation missing in generalized valence-bond wave functions; prediction of double-well states for Cr 2 and Mo 2.
M.M. Goodgame & W.A. Goddard III.
Physical Review Letters
54 (7):661 (1985)
1984
191. Reductive coupling of hydrogen-hydrogen, hydrogen-carbon, and carbon-carbon bonds from palladium complexes.
J.J. Low & W.A. Goddard.
J. Am. Chem. Soc.
106 (26):8321–8322 (1984) DOI:
10.1021/ja00338a067
190. Theoretical studies of oxidative addition and reductive elimination: hydrogen + diphosphineplatinum .fwdarw. dihydridodiphosphineplatinum.
J.J. Low & W.A. Goddard.
Journal of the American Chemical Society
106 (23):6928–6937 (1984) DOI:
10.1021/ja00335a010
189. Reconstruction of the (110) surfaces for III–V semiconductors; Five systems involving In or Sb.
R. Chang & W.A. Goddard III.
Surface Science
144 (2–3):311–320 (1984)
188. The Role of Oxygen and Other Chemisorbed Species on Surface Processes for Metals and Semiconductors; Approaches to Dynamical Studies of Surface Processes.
W.A. Goddard III; J.J. Low; B. Olafson; A. Redondo; Y. Zeiri; M.L. Steigerwald; E.A. Carter; J.N. Allison & R. Chang.
Proceedings of the Symposium on The Chemistry and Physics of Electrocatalysis, p.
187. Theoretical studies on 1,4,6,9-spiro[4.4]nonatetrayl, an organic tetraradical.
L. McElwee-White; W.A. Goddard III & D.A. Dougherty.
Journal of the American Chemical Society
106 (12):3461–3466 (1984) DOI:
10.1021/ja00324a013
186. Desorption Rates at Electrode/Electrolyte Interfaces.
Y. Zeiri; A. Redondo & W.A. Goddard.
J. Electrochem. Soc.
131 (7):1639–1644 (1984) DOI:
10.1149/1.2115929
185. Classical stochastic diffusion theory for thermal desorption from solid surfaces.
A. Redondo; Y. Zeiri & W.A. Goddard III.
J. Vac. Sci. Technol.
2 (3):550–560 (1984) DOI:
10.1116/1.582837
184. The chromium methylidene cation: CrCH2+.
E.A. Carter & W.A. Goddard.
J. Phys. Chem.
88 (8):1485–1490 (1984) DOI:
10.1021/j150652a009
183. Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the 2.PI. and 2.SIGMA. states.
J.N. Allison; R.J. Cave & W.A. Goddard.
J. Phys. Chem.
88 (6):1262–1268 (1984) DOI:
10.1021/j150650a049
182. The 2s + 2s reactions at transition metals. 1. The reactions of deuterium with dichlorohydrotitanium(1+) ion (Cl2TiH+), titanium hydrogen dichloride (Cl2TiH), and scandium hydrogen dichloride (Cl2ScH).
M.L. Steigerwald & W.A. Goddard III.
J. Am. Chem. Soc.
106 (2):308–311 (1984) DOI:
10.1021/ja00314a009
181. Rates of desorption from solid surfaces: Coverage dependence.
A. Redondo; Y. Zeiri & W.A. Goddard III.
Surface Science
136 (1):41–58 (1984)
1983
180. Application of transition state theory to desorption from solid surfaces: Ammonia on Ni (111).
A. Redondo; Y. Zeiri; J.J. Low & W.A. Goddard III.
The Journal of Chemical Physics
79 (12):6410–6415 (1983)
179. The lower electronic states of MoN.
J.N. Allison & W.A. Goddard III.
Chemical Physics
81 (3):263–271 (1983)
178. The Mott insulator model of the Si (111)-(2$\times$ 1) surface.
A. Redondo; W.A. Goddard & T. McGill.
Surfaces and Interfaces: Physics and Electronics, Elsevier,pp.49–61
177. Classical stochastic diffusion theory for desorption from solid surfaces.
Y. Zeiri; A. Redondo & W.A. Goddard III.
Surface Science
131 (1):221–238 (1983) DOI:
10.1016/0039-6028(83)90129-2
176. Rates of molecular desoption from solid surfaces: Adsorption site dependence for CO on Ni (100).
J.N. Allison; Y. Zeiri; A. Redondo & W.A. Goddard III.
Chemical Physics Letters
97 (4–5):387–391 (1983)
175. Theoretical vibrational frequencies for NHX and CHX reactive intermediates on nickel(100) and nickel(111) surfaces.
J. Low & W. Goddard.
Journal of Electron Spectroscopy and Related Phenomena
30 (1):27 (1983) DOI:
10.1016/0368-2048(83)85028-2
1982
174. Classical Stochastic Diffusion Theory for Desorption of Atoms and Molecules from Solid Surfaces.
A. Redondo; Y. Zeiri & W.A. Goddard.
Phys. Rev. Lett.
49 (25):1847–1850 (1982) DOI:
10.1103/PhysRevLett.49.1847
173. Alkali oxide diatomics: Explanation of the change in ground state symmetry from LiO (2Π) CsO (2Σ+).
J.N. Allison & W.A. Goddard III.
The Journal of Chemical Physics
77 (8):4259–4261 (1982)
172. Mott insulator model of the Si(111)-(2X1) surface.
A. Redondo; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
21 (2):649–654 (1982) DOI:
10.1116/1.571806
171. Electronic correlation and the Si(100) surface: Buckling versus nonbuckling.
A. Redondo & W.A. Goddard III.
J. Vac. Sci. Technol.
21 (2):344–345 (1982) DOI:
10.1116/1.571778
170. Summary Abstract: Mott insulator model of the Si(111)-(2X1) surface.
A. Redondo; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
21 (2):328–329 (1982) DOI:
10.1116/1.571772
169. Hydrocarbon oxidation by high-valent Group VI oxides.
A.K. Rappé & W.A. Goddard III.
J. Am. Chem. Soc.
104 (12):3287–3294 (1982) DOI:
10.1021/ja00376a006
168. Energetics and mechanisms for reactions involving nitrosamide, hydroxydiazenes, and diimide N-oxides.
C.J. Casewit & W.A. Goddard.
J. Am. Chem. Soc.
104 (12):3280–3287 (1982) DOI:
10.1021/ja00376a005
167. Ab initio studies of the structures of peroxides and peroxy radicals.
R.A. Bair & W.A. Goddard.
J. Am. Chem. Soc.
104 (10):2719–2724 (1982) DOI:
10.1021/ja00374a006
166. Theoretical studies of CO/Ni (100): Geometry, vibrational frequencies and ionization potentials for the on-top site.
J.N. Allison & W.A. Goddard III.
Surface Science
115 (3):553–568 (1982)
165. Core effective potentials for Ga, Ge, and As.
J.J. Barton; C.A. Swarts & W.A. Goddard III.
Physical Review B
25 (4):2812 (1982)
164. Nature of Mo-Mo and Cr-Cr multiple bonds: a challenge for the local-density approximation.
M.M. Goodgame & W.A. Goddard III.
Physical Review Letters
48 (3):135 (1982)
163. Olefin metathesis - a mechanistic study of high-valent Group VI catalysts.
A.K. Rappe & W.A. Goddard.
J. Am. Chem. Soc.
104 (2):448–456 (1982) DOI:
10.1021/ja00366a013
162. Titanocyclobutane: structural considerations.
A.K. Rappe & W.A. Goddard III.
Journal of the American Chemical Society
104 (1):297–299 (1982)
161. The Electronic Spectra of Hb, HbO2, and HbCO.
B. Olafson & W. Goddard III.
Hemoglobin and Oxygen Binding, C. Ho, Ed. Elsevier,pp.83–89
1981
160. Geometry, vibrational frequencies, and ionization potentials for CO/Ni (100); explanation of the disappearance of the 5σ peak in pes.
J.N. Allison & W.A. Goddard III.
Surface Science Letters
110 (1):L615–L618 (1981)
159. Electronic structure of steps on silicon (111) surfaces from theoretical studies of finite clusters.
A. Redondo; W.A. Goddard III & T.C. McGill.
Phys. Rev. B: Condens. Matter Mater. Phys.
24 (10):6135–6138 (1981) DOI:
10.1103/PhysRevB.24.6135
158. The generalized resonating valence bond method: Barrier heights in the HF+ D and HCl+ D exchange reactions.
A.F. Voter & W.A. Goddard III.
The Journal of Chemical Physics
75 (7):3638–3639 (1981)
157. Reconstruction of the (110) surface of III–V semiconductor compounds.
C. Swarts; T. McGill & W. Goddard Iii.
Surface Science
110 (2):400–414 (1981)
156. Geometry of the abrupt (110) Ge/GaAs interface.
C.A. Swarts; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
19 (3):551–555 (1981) DOI:
10.1116/1.571124
155. Oxidation of silicon surfaces.
A. Redondo; W.A. Goddard III; C.A. Swarts & T.C. McGill.
J. Vac. Sci. Technol.
19 (3):498–501 (1981) DOI:
10.1116/1.571046
154. Core to surface excitations on GaAs(110).
C.A. Swarts; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
19 (3):360–366 (1981) DOI:
10.1116/1.571064
153. Evidence for two states of chemisorbed oxygen on Ni (100).
T.H. Upton & W.A. Goddard III.
Physical Review Letters
46 (25):1635 (1981)
152. Flexible d basis sets for scandium through copper.
A.K. Rappe; T.A. Smedley & W.A. Goddard III.
The Journal of Physical Chemistry
85 (18):2607–2611 (1981)
151. A method for describing resonance between generalized valence bond wavefunctions.
A.F. Voter & W.A. Goddard III.
Chemical Physics
57 (3):253–259 (1981)
150. The shape and hamiltonian consistent (SHC) effective potentials.
A.K. Rappe; T.A. Smedley & W.A. Goddard III.
The Journal of Physical Chemistry
85 (12):1662–1666 (1981)
149. The" sextuple" bond of chromium dimer.
M.M. Goodgame & W.A. Goddard III.
The Journal of Physical Chemistry
85 (3):215–217 (1981)
148. Theoretical Studies of Reactions at Transition Metal Centers.
A.K. Rappé & W.A. Goddard.
Potential Energy Surfaces and Dynamics Calculations for Chemical Reactions and Molecular Energy Transfer, D.G. Truhlar, Ed. Springer,pp.661–684
147. Theoretical studies of oxygen binding.
W.A. Goddard III & B.D. Olafson.
Annals of the New York Academy of Sciences
367 (1):419–433 (1981)
146. Chemisorption of H, Cl, Na, O and S on Ni (100) Surfaces: A theoretical Study Using Ni20 Clusters.
T. Upton & W. Goddard.
CRC Critical Reviews, Solid State and Materials Sciences 261 (1981)
1980
145. The Rydberg states of trans-1, 3-5-hexatriene from ab initio and configuration interaction calculations
M.A.C. Nascimento and W.A. Goddard III
Chem. Phys.
53 (3):265–277 (1980) DOI:
10.1016/0301-0104(80)85117-2
144. The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations
M.A.C. Nascimento and W.A. Goddard III
Chem. Phys.
53 (3):251–263 (1980) DOI:
10.1016/0301-0104(80)85116-0
143. Theoretical studies of the reconstruction of the (110) surface of III-V and II-VI semiconductor compounds.
C.A. Swarts; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
17 (5):982–986 (1980) DOI:
10.1116/1.570652
142. Chemisorption of Al and Ga on the GaAs (110) surface.
C.A. Swarts; J.J. Barton; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
17 (5):869–873 (1980) DOI:
10.1116/1.570607
141. Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu2+ and Cu(II)Cl2.
R.A. Bair & W.A. Goddard III.
Phys. Rev. B
22 (6):2767–2776 (1980) DOI:
10.1103/PhysRevB.22.2767
140. Ab initio Hartree-Fock calculations of crystalline systems using full-symmetry analysis of basis-set expansions.
T.H. Upton & W.A. Goddard III.
Physical Review B
22 (4):1534 (1980)
139. Bivalent spectator oxo bonds in metathesis and epoxidation alkenes.
A.K. Rappé & W.A. Goddard III.
Nature
285 (5763):311 (1980)
138. Mechanism of metathesis and epoxidation in chromium and molybdenum complexes containing methyl-oxo bonds.
A.K. Rappe & W.A. Goddard III.
Journal of the American Chemical Society
102 (15):5114–5115 (1980)
137. Thermochemistry of trans-diimide and 1, 1-diazene. Ab initio studies.
C.J. Casewit & W.A. Goddard III.
Journal of the American Chemical Society
102 (12):4057–4062 (1980)
136. Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory.
J.J. Barton; C.A. Swarts; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
17 (1):164–168 (1980) DOI:
10.1116/1.570462
135. Theoretical studies of the dissociative adsorption of H2 on Ni (001) using ab initio parameterized LEPS calculations.
V.I. Avdeev; T.H. Upton; W.H. Weinberg & W.A. Goddard III.
Surface Science
95 (2–3):391–402 (1980)
134. The mechanism of the ene reaction of singlet oxygen with olefins.
L.B. Harding & W.A. Goddard.
J. Am. Chem. Soc.
102 (2):439–449 (1980) DOI:
10.1021/ja00522a001
1970s
1979
133. Singlet molecular oxygen chemistry and implications for flavin-cofactor hydroxylations.
W.A. Goddard III & L.B. Harding.
In:
Biochemical and Clinical Aspects of Oxygen, W.S. Caughey, Ed. (Academic Press, New York, 1979) pp. 513–555
DOI:
10.1016/B978-0-12-164380-5.50035-9
132. Theoretical Studies of the Bonding of O2 to Hemoglobin; Implications for Cooperativity.
W.A. Goddard III & B.D. Olafson.
In:
Biochemical and Clinical Aspects of Oxygen, W.S. Caughey, Ed. (Plenum Press, New York, 1979) pp. 87–123
DOI:
10.1016/B978-0-12-164380-5.50011-6
131. Study of surfaces and interfaces using quantum chemistry techniques.
W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
16 (5):1308–1317 (1979) DOI:
10.1116/1.570148
130. Reconstruction and oxidation of the GaAs(110) surface.
J.J. Barton; W.A. Goddard III & T.C. McGill.
J. Vac. Sci. Technol.
16 (5):1178–1185 (1979) DOI:
10.1116/1.570186
129. Theoretical studies of nickel clusters and chemisorption of hydrogen.
T.H. Upton; W.A. Goddard III & C.F. Melius.
J. Vac. Sci. Technol.
16 (2):531–536 (1979) DOI:
10.1116/1.570031
128. Theoretical studies of the oxy anionic substituent effect.
M.L. Steigerwald; W.A. Goddard III & D.A. Evans.
Journal of the American Chemical Society
101 (8):1994–1997 (1979)
127. Chemisorption of atomic hydrogen on large-nickel-cluster surfaces.
T.H. Upton & W.A. Goddard III.
Physical Review Letters
42 (7):472 (1979)
126. The valence electronic excited states of trans-1, 3-butadiene and trans, trans-1, 3, 5-hexatriene from generalized valence bond and configuration interact.
M.A. Nascimento & W.A. Goddard III.
Chemical Physics
36 (2):147–160 (1979)
125. The excited electronic states of all-trans-1, 3, 5-hexatriene.
M.A. Nascimento & W.A. Goddard III.
Chemical Physics Letters
60 (2):197–200 (1979)
1978
124. The Description of Chemical Bonding From AB Initio Calculations.
W.A. Goddard III & L.B. Harding.
Annu. Rev. Phys. Chem.
29 363–396 (1978) DOI:
10.1146/annurev.pc.29.100178.002051
123. Electronic properties of metal clusters (Nî13 to Ni87) and implications for chemisorption.
C.F. Melius; T.H. Upton & W.A. Goddard III.
Solid State Communications
28 (7):501–504 (1978)
122. Mechanisms of gas-phase and liquid-phase ozonolysis
L.B. Harding and W.A. Goddard III
J. Am. Chem. Soc.
100 (23):7180–7188 (1978) DOI:
10.1021/ja00491a010
121. Electronic states of silicon vacancy. I. Covalent states.
G.T. Surratt & W.A. Goddard III.
Physical Review B
18 (6):2831 (1978)
120. Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation.
W.A. Goddard III; J.J. Barton; A. Redondo & T.C. McGill.
J. Vac. Sci. Technol.
15 (4):1274–1286 (1978) DOI:
10.1116/1.569753
119. Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin
R.A. Bair and W.A. Goddard III
J. Am. Chem. Soc.
100 (18):5669–5676 (1978) DOI:
10.1021/ja00486a015
118. The electronic states of Ni2 and Ni2+.
T.H. Upton & W.A. Goddard.
J. Am. Chem. Soc.
100 (18):5659–5668 (1978) DOI:
10.1021/ja00486a014
117. Experimental and theoretical studies of Nin (C2H4) m. Synthesis, vibrational and electronic spectra, and generalized valence bond-configuration interaction studies. The metal atom chemistry and a localized bonding model for ethylene chemisorbed on bulk nickel.
G. Ozin; W. Power; T. Upton & W. Goddard III.
Journal of the American Chemical Society
100 (15):4750–4760 (1978)
116. Theoretical studies of the bonding of oxygen to models of the (100) surface of nickel.
S.P. Walch & W. Goodard III.
Surface Science
75 (4):609–634 (1978)
115. Theoretical studies of the bonding of sulfur to models of the (100) surface of nickel.
S.P. Walch & W. Goddard III.
Surface Science
72 (4):645–677 (1978)
114. Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions
L.B. Harding and W.A. Goddard III
Tetrahedron Lett.
19 (8):747–750 (1978) DOI:
10.1016/s0040-4039(01)85384-3
113. Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments.
L.B. Harding & W.A. Goddard III.
Chemical Physics Letters
55 (2):217–220 (1978)
112. Electronic states of the nickel oxide molecule.
S.P. Walch & W. Goddard III.
Journal of the American Chemical Society
100 (5):1338–1348 (1978)
111. Interaction of acetylene and ethylene with nickel atom.
T.H. Upton & W.A. Goddard III.
Journal of the American Chemical Society
100 (1):321–323 (1978)
1977
110. Theoretical studies of the geometries of O and S overlayers on the (100) surface of nickel.
S.P. Walch & W.A. Goddard III.
Solid State Communications
23 (12):907–910 (1977)
109. The photodetachment cross section of the negative hydrogen ion.
M.A. Nascimento & W.A. Goddard III.
Physical Review A
16 (4):1559 (1977)
108. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions.
F.W. Bobrowicz & W.A. Goddard.
Methods of Electronic Structure Theory, Springer,pp.79–127
107. Electronic states of aminonitrene (1, 1-diazine). A study of the endwise bonding of dinitrogen.
J.H. Davis & W.A. Goddard III.
Journal of the American Chemical Society
99 (22):7111–7121 (1977)
106. Ab initio theoretical results on the stability of cyclic ozone.
L.B. Harding & W.A. Goddard III.
J. Chem. Phys.
67 (5):2377–2379 (1977)
105. Ab initio studies on the singlet–triplet splitting of methylene (CH2).
L.B. Harding & W.A. Goddard III.
The Journal of Chemical Physics
67 (4):1777–1779 (1977)
104. Theoretical studies of CH3, CH+ 3 and CH- 3 using correlated wavefunctions.
G. Surratt & W. Goddard III.
Chemical Physics
23 (1):39–50 (1977)
103. Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies
L.B. Harding and W.A. Goddard III
J. Am. Chem. Soc.
99 (13):4520–4523 (1977) DOI:
10.1021/ja00455a061
102. Electronic states of trimethylenemethane.
J.H. Davis & W.A. Goddard III.
Journal of the American Chemical Society
99 (13):4242–4247 (1977)
101. The neutral vacancy in silicon and diamond: Generalized valence bond studies.
G. Surratt & W. Goddard III.
Solid State Communications
22 (7):413–416 (1977)
100. Generalized valence bond studies of the electronic states of methylenenickel and methylnickel.
A.K. Rappe & W.A. Goddard III.
Journal of the American Chemical Society
99 (12):3966–3968 (1977)
99. Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin
R.A. Bair and W.A. Goddard III
J. Am. Chem. Soc.
99 (10):3505–3507 (1977) DOI:
10.1021/ja00452a055
98. Ab initio effective potentials for silicon.
A. Redondo; W.A. Goddard III & T. McGill.
Physical Review B
15 (10):5038 (1977)
97. Molecular Description of Dioxygen Bonding in Hemoglobin.
B.D. Olafson & W.A. Goddard.
Proc. Natl. Acad. Sci. U.S.A.
74 (4):1315–1319 (1977) DOI:
10.1073/pnas.74.4.1315
96. Theoretical studies of the low-lying states of vinylidene.
J.H. Davis; W.A. Goddard III & L.B. Harding.
Journal of the American Chemical Society
99 (9):2919–2925 (1977)
95. Vinylmethylene: theoretical investigations.
J.H. Davis; W.A. Goddard III & R.G. Bergman.
Journal of the American Chemical Society
99 (8):2427–2434 (1977)
94. Ab initio theoretical studies of the Rydberg states of formaldehyde
L.B. Harding and W.A. Goddard III
J. Am. Chem. Soc.
99 (3):677–683 (1977) DOI:
10.1021/ja00445a003
93. The theoretical determination of the B 1Π u potential energy curve for Li2.
L.R. Kahn; T.H. Dunning Jr; N.W. Winter & W.A. Goddard III.
The Journal of Chemical Physics
66 (3):1135–1140 (1977)
92. Methanation of CO over Ni catalyst: A theoretical study.
W.A. Goddard III; S.P. Walch; A.K. Rappé; T.H. Upton & C.F. Melius.
J. Vac. Sci. Technol.
14 (1):416–418 (1977) DOI:
10.1116/1.569246
91. The low lying states of ammonia; generalized valence bond and configuration interaction studies.
R. Rianda; R.P. Frueholz & W.A. Goddard III.
Chemical Physics
19 (2):131–136 (1977)
1976
90. Generalized valence bond description of the low-lying states of nickel carbonyl (NiCO).
S.P. Walch & W. Goddard III.
J. Am. Chem. Soc.
98 (25):7908–7917 (1976) DOI:
10.1021/ja00441a004
89. Relaxation of (111) silicon surface atoms from studies of Si4H9 clusters.
A. Redondo; W.A. Goddard; T.C. McGill & G.T. Surratt.
Solid State Communications
20 (8):733–736 (1976) DOI:
10.1016/0038-1098(76)90282-9
88. The low-lying excited states of water, methanol, and dimethyl ether.
R. Willard & W.A. GODDARD III.
Chemical Physics
18 1–11 (1976)
87. The generalized valence bond description of the low-lying states of ketene.
L.B. Harding & W.A. Goddard III III.
Journal of the American Chemical Society
98 (20):6093–6099 (1976)
86. The nature of the bonding of Li+ to H2O and NH3; A3 initio studies.
R.L. Woodin; F.A. Houle & W.A. Goddard III.
Chemical Physics
14 (3):461–468 (1976)
85. The electronic structure of pyrazine. Configuration interaction calculations using an extended basis.
W.R. Wadt; W.A. Goddard III & T.H. Dunning Jr.
J. Chem. Phys.
65 (1):438–445 (1976) DOI:
10.1063/1.432786
84. Vinylmethylene and the ring opening of cyclopropene. Ab initio generalized valence bond and configuration interaction studies.
J.H. Davis; W.A. Goddard III & R.G. Bergman.
Journal of the American Chemical Society
98 (13):4015–4017 (1976)
83. Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions.
L.G. Yaffe & W.A. Goddard III.
Phys. Rev. A
13 (5):1682 (1976)
82. The peroxy radical model for the chemisorption of O 2onto silicon surfaces.
W.A. Goddard III; A. Redondo & T.C. McGill.
Solid State Communications
18 (8):981–984 (1976)
81. The ground and excited states of trimethylenemethane.
J.H. Davis & W.A. Goddard III.
J. Am. Chem. Soc.
98 (1):303–304 (1976)
1975
80. Triplet states of the amide group. Trapped electron spectra of formamide and related molecules
R.H. Staley, L.B. Harding, W.A. Goddard III and J.L. Beauchamp
Chem. Phys. Lett.
36 (5):589–593 (1975) DOI:
10.1016/0009-2614(75)85345-0
79. The generalized valence bond description of O2.
B.J. Moss; F.W. Bobrowicz & W.A. Goddard III.
J. Chem. Phys.
63 (11):4632–4639 (1975) DOI:
10.1063/1.431248
78. Generalized valence bond description of the valence states of formamide.
L.B. Harding & W.A. Goddard III.
J. Am. Chem. Soc.
97 (22):6300–6305 (1975)
77. Generalized valence bond description of the low-lying states of formaldehyde.
L.B. Harding & W.A. Goddard III.
Journal of the American Chemical Society
97 (22):6293–6299 (1975)
76. Configuration interaction studies on low-lying states of O2.
B.J. Moss & W.A. Goddard III.
The Journal of Chemical Physics
63 (8):3523–3531 (1975)
75. Nature of the excited states of He2.
S.L. Guberman & W.A. Goddard III.
Phys. Rev. A
12 (4):1203–1221 (1975) DOI:
10.1103/PhysRevA.12.1203
74. Generalized valence bond description of the low-lying states of diazomethane.
S.P. Walch & W.A. Goddard III.
Journal of the American Chemical Society
97 (19):5319–5330 (1975)
73. Ozone model for bonding of an O₂ to heme in oxyhemoglobin.
W.A. Goddard III & B.D. Olafson.
Proc. Natl. Acad. Sci. U.S.A.
72 (6):2335–2339 (1975) DOI:
10.1073/pnas.72.6.2335
72. Configuration interaction studies of the excited states of water.
N.W. Winter; W.A. Goddard III & F.W. Bobrowicz.
J. Chem. Phys.
62 (11):4325–4331 (1975) DOI:
10.1063/1.431002
71. The electronic structure of the Criegee intermediate. Ramifications for the mechanism of ozonolysis.
W.R. Wadt & W.A. Goddard III.
J. Am. Chem. Soc.
97 (11):3004–3021 (1975) DOI:
10.1021/ja00844a016
70. Theoretical description of the 2A′’ and 2A′ states of the peroxyformyl radical.
N.W. Winter; W.A. Goddard III & C.F. Bender.
Chem. Phys. Lett.
33 (1):25–29 (1975) DOI:
10.1016/0009-2614(75)85445-5
69. Dipole moments and electric field gradients for correlated wavefunctions of NO: The X 2Π, A 2Σ+, and D 2Σ+ states.
S.P. Walch & W.A. Goddard III.
Chem. Phys. Lett.
33 (1):18–24 (1975)
68. Configuration interaction studies of O3 and O+ 3. Ground and excited states.
P.J. Hay; T.H. Dunning Jr & W.A. Goddard III.
The Journal of Chemical Physics
62 (10):3912–3924 (1975)
67. Spatially projected generalized valence bond description of the pi-states of allyl radical.
G. Levin & W.A. Goddard III.
Theoretica Chimica Acta
37 (4):253–267 (1975)
66. Electronic structure of pyrazine. Valence bond model for lone pair interactions.
W.R. Wadt & W.A. Goddard III.
J. Am. Chem. Soc.
97 (8):2034–2047 (1975)
65. Generalized valence bond description of allyl radical.
G. Levin & W.A. Goddard III.
J. Am. Chem. Soc.
97 (7):1649–1656 (1975)
1974
64. Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+.
C.F. Melius & W.A. Goddard III.
Phys. Rev. A
10 (5):1541–1558 (1974) DOI:
10.1103/PhysRevA.10.1541
63. Ab initio effective potentials for use in molecular quantum mechanics.
C.F. Melius & W.A. Goddard III.
Phys. Rev. A
10 (5):1528–1540 (1974) DOI:
10.1103/PhysRevA.10.1528
62. Fe and Ni AB initio effective potentials for use in molecular calculations.
C. Melius; B. Olafson & W.A. Goddard III.
Chem. Phys. Lett.
28 (4):457–462 (1974)
61. Comparison of INDO and ab initio methods for correlated wave functions of the ground and excited states of methylene and ethylene.
W.R. Wadt & W.A. Goddard III.
J. Am. Chem. Soc.
96 (19):5996–6000 (1974)
60. The generalized valence bond π orbitals of ethylene and allyl cation.
G. Levin; W.A. Goddard III & D.L. Huestis.
Chemical Physics
4 (3):409–416 (1974)
59. The orbital description of the potential energy curves and properties of the lower excited states of the BH molecule.
R.J. Blint & W.A. Goddard III.
Chemical Physics
3 (3):297–316 (1974)
58. Comparison of INDO and ab initio methods for the correlated wave functions of the ground and excited states of ozone.
W.R. Wadt & W.A. Goddard III.
J. Am. Chem. Soc.
96 (19):5996–6000 (1974) DOI:
10.1021/ja00813a008
57. The Rydberg nature and assignments of excited states of the water molecule.
W.A. Goddard III & W. Hunt.
Chem. Phys. Lett.
24 (4):464–471 (1974)
56. Generalized valence bond description of titanium carbonyl.
A. Mortola & W.A. Goddard III.
J. Am. Chem. Soc.
96 (1):1–10 (1974)
1973
55. Theoretical evidence for bound electronic excited states of ozone.
P.J. Hay; T.H. Dunning Jr & W.A. Goddard III.
Chem. Phys. Lett.
23 (4):457–462 (1973)
54. Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States in O2.
D.C. Cartwright; W.J. Hunt; W. Williams; S. Trajmar & W.A. Goddard III.
Phys. Rev. A
8 (5):2436–2448 (1973) DOI:
10.1103/PhysRevA.8.2436
53. Generalized valence bond description of bonding in low-lying states of molecules.
W.A. Goddard III; T.H. Dunning Jr; W.J. Hunt & P.J. Hay.
Accounts of Chemical Research
6 (11):368–376 (1973)
52. Theoretical assignments of the low-lying electronic states of carbon dioxide.
N.W. Winter; C.F. Bender & W.A. Goddard III.
Chem. Phys. Lett.
20 (6):489–492 (1973)
1972
51. Orbital description and properties of the BH molecule.
R.J. Blint & W.A. Goddard III.
The Journal of Chemical Physics
57 (12):5296–5310 (1972)
50. Generalized valence bond description of simple alkanes, ethylene, and acetylene.
P.J. Hay; W.J. Hunt & W.A. Goddard III.
Journal of the American Chemical Society
94 (24):8293–8301 (1972)
49. Theoretical Studies of Nonresonant Charge-Transfer Processes Using a Multistate Molecular Wave-Function Approach: Li+ Na+ ↔ Li++ Na.
C.F. Melius & W.A. Goddard III.
Phys. Rev. Lett.
29 (15):975 (1972)
48. The valence bond Aufbau principle for molecular excited states.
D.L. Huestis & W.A. Goddard III.
Chem. Phys. Lett.
16 (1):157–163 (1972)
47. The theoretical description of an asymmetric, nonresonant charge transfer process; Li+ Na+⇌ Li++ Na the two-state approximation.
C.F. Melius & W.A. Goddard III.
Chem. Phys. Lett.
15 (4):524–529 (1972)
46. The role of kinetic energy in chemical binding. II. Contragradience.
W.A. Goddard III & C.W. Wilson Jr.
Theor. Chim. Acta
26 (3):211–230 (1972) DOI:
10.1007/BF00529307
45. The role of kinetic energy in chemical binding. I. The nonclassical or exchange kinetic energy.
C.W. Wilson Jr. & W.A. Goddard III.
Theor. Chim. Acta
26 (3):195–210 (1972) DOI:
10.1007/BF00529306
44. Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene.
C.F. Bender; T.H. Dunning Jr; H.F. Schaefer III; W.A. Goddard III & W.J. Hunt.
Chem. Phys. Lett.
15 (2):171–178 (1972) DOI:
10.1016/0009-2614(72)80143-X
43. Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2.
W.J. Hunt; P.J. Hay & W.A. Goddard III.
J. Chem. Phys.
57 (2):738–748 (1972) DOI:
10.1063/1.1678308
42. The generalized valence bond view of molecules; the BHn series.
W.A. Goddard III & R. Blint.
Chem. Phys. Lett.
14 (5):616–622 (1972)
41. Ab Initio Calculations on the H 2+ D 2→ 2 HD Four-Center Exchange Reaction. II. Orbitals, Contragradience, and the Reaction Surface.
C.W. Wilson Jr & W.A. Goddard III.
J. Chem. Phys.
56 (12):5913–5920 (1972)
40. On the origin of energy barriers in the excited states of He 2.
S.L. Guberman & W.A. Goddard III.
Chemical Physics Letters
14 (4):460–465 (1972)
39. Theoretical results for the excited states of ozone.
P. Hay & W.A. Goddard III.
Chem. Phys. Lett.
14 (1):46–48 (1972)
38. Orbital Description of the Excited States of LiH.
C.F. Melius & W.A. Goddard III.
J. Chem. Phys.
56 (7):3348–3359 (1972)
37. Use of ab initio G1 effective potentials for calculations of molecular excited states.
C.F. Melius; W.A. Goddard III & L.R. Kahn.
J. Chem. Phys.
56 (7):3342–3348 (1972)
36. Ab initio effective potentials for use in molecular calculations.
L.R. Kahn & W.A. Goddard III.
J. Chem. Phys.
56 (6):2685–2701 (1972)
35. Generalized valence bond wavefunctions for the low lying states of methylene.
P. Hay; W.J. Hunt & W.A. Goddard III.
Chem. Phys. Lett.
13 (1):30–35 (1972)
34. Selection rules for chemical reactions using the orbital phase continuity principle.
W.A. Goddard III.
J. Am. Chem. Soc.
94 (3):793–807 (1972)
33. Theoretical investigations of the trimethylene biradical.
P. Hay; W.J. Hunt & W.A. Goddard III.
J. Am. Chem. Soc.
94 (2):638–640 (1972) DOI:
10.1021/ja00757a057
1971
32. Generalized orbital description of the reactions of small molecules
W.A. Goddard III & R.C. Ladner
J. Am. Chem. Soc.
93 (25):6750–6756 (1971) DOI:
10.1021/ja00754a006
31. Group theoretical selection rules for electron-impact spectroscopy.
W.A. Goddard III; D.L. Huestis; D.C. Cartwright & S. Trajmar.
Chem. Phys. Lett.
11 (3):329–333 (1971) DOI:
10.1016/0009-2614(71)80499-2
30. The effect of symmetry restrictions upon the hyperfine properties.
P.J. Hay & W.A. Goddard III.
Chem. Phys. Lett.
9 (4):356–361 (1971) DOI:
10.1016/0009-2614(71)80242-7
29. The use of the GI method in band calculations on solids.
W.A. Goddard III & P.M. O’Keefe.
In:
Computational Methods in Band Theory, P.M. Marcus, J.F. Janak & A.R. Williams, Eds. (Plenum Press, New York, 1971) pp. 542–569 DOI:
10.1007/978-1-4684-1890-3_45
1970
28. The orbital phase continuity principle and selection rules for concerted reactions.
W.A. Goddard III.
J. Am. Chem. Soc.
92 (25):7520–7521 (1970) DOI:
10.1021/ja00728a073
27. Spin-Generalized SCF Wavefunctions for H2O, OH, and O.
S.L. Guberman & W.A. Goddard III.
J. Chem. Phys.
53 (5):1803–1814 (1970) DOI:
10.1063/1.1674258
26. The incorporation of quadratic convergence into open-shell self-consistent field equations.
W.J. Hunt; W.A. Goddard III & T.H. Dunning.
Chem. Phys. Lett.
6 (3):147–151 (1970) DOI:
10.1016/0009-2614(70)80202-0
25. A new type of wavefunction for BH.
R.J. Blint; W.A. Goddard III; R.C. Ladner & W.E. Palke.
Chem. Phys. Lett.
5 (5):302–306 (1970) DOI:
10.1016/0009-2614(70)85147-8
24. Exchange kinetic energy, contragradience, and chemical binding.
C.W. Wilson Jr. & W.A. Goddard III.
Chem. Phys. Lett.
5 (1):45–49 (1970) DOI:
10.1016/0009-2614(70)80126-9
23. The symmetric group and the spin generalized SCF method.
W.A. Goddard III.
Int. J. Quantum Chem.
4 (S3B):593–600 (1970) DOI:
10.1002/qua.560040720
1960s
1969
22. The optimum orbitals for the H2 + D ⇋ H + HD exchange reaction.
W.A. Goddard III & R.C. Ladner.
Int. J. Quantum Chem.
3 (S3A):63–66 (1969) DOI:
10.1002/qua.560030711
21. The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations.
W.A. Goddard III; T.H. Dunning & W.J. Hunt.
Chem. Phys. Lett.
4 (5):231–234 (1969) DOI:
10.1016/0009-2614(69)80170-3
20. The theoretical description of the (ππ*) excited states of ethylene.
T.H. Dunning; W.J. Hunt & W.A. Goddard III.
Chem. Phys. Lett.
4 (3):147–150 (1969) DOI:
10.1016/0009-2614(69)80081-3
19. The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions.
W.J. Hunt; T.H. Dunning & W.A. Goddard III.
Chem. Phys. Lett.
3 (8):606–610 (1969) DOI:
10.1016/0009-2614(69)85122-5
18. New approach to energy-band calculations with results for lithium metal.
P.M. O’Keefe & W.A. Goddard III.
Phys. Rev. Lett.
23 (6):300–303 (1969) DOI:
10.1103/PhysRevLett.23.300
17. Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method.
R.C. Ladner & W.A. Goddard III.
J. Chem. Phys.
51 (3):1073–1088 (1969) DOI:
10.1063/1.1672106
16. Ab Initio calculations on the H₂+D₂ = 2HD four-center exchange reaction. I. Elements of the reaction surface.
C.W. Wilson Jr. & W.A. Goddard III.
J. Chem. Phys.
51 (2):716–731 (1969) DOI:
10.1063/1.1672061
15. Excited states of H₂O using improved virtual orbitals.
W.J. Hunt & W.A. Goddard III.
Chem. Phys. Lett.
3 (6):414–418 (1969) DOI:
10.1016/0009-2614(69)80154-5
14. Core polarization and hyperfine structure of the B, C, N, O, and F atoms.
W.A. Goddard III.
Phys. Rev.
182 (1):48–64 (1969) DOI:
10.1103/PhysRev.182.48
13. Electronic structure of LiH according to a generalization of the valence-bond method.
W.E. Palke & W.A. Goddard III.
J. Chem. Phys.
50 (10):4524–3532 (1969) DOI:
10.1063/1.1670924
12. Lithium energy-band structure calculations using ab initio pseudopotentials.
P.M. O’Keefe & W.A. Goddard III.
Phys. Rev.
180 (3):747–749 (1969) DOI:
10.1103/PhysRev.180.747
1968
11. A direct test of the validity of the use of pseudopotentials in molecules.
L.R. Kahn & W.A. Goddard III.
Chem. Phys. Lett.
2 (8):667–670 (1968) DOI:
10.1016/0009-2614(63)80049-4
10. Magnetic hyperfine structure and core polarization in the excited states of lithium.
W.A. Goddard III.
Phys. Rev.
176 (1):106–114 (1968) DOI:
10.1103/PhysRev.176.106
9. New foundation for the use of pseudopotentials in metals.
W.A. Goddard III.
Phys. Rev.
174 (3):659–662 (1968) DOI:
10.1103/PhysRev.174.659
8. Concerning the stability of the negative ions H- and Li-.
W.A. Goddard III.
Phys. Rev.
172 (1):7–12 (1968) DOI:
10.1103/PhysRev.172.7
7. Improved quantum theory of many-electron systems. IV. Properties of GF wavefunctions.
W.A. Goddard III.
J. Chem. Phys.
48 (12):5337–5347 (1968) DOI:
10.1063/1.1668225
6. New type of wave function for Li, Be+, and B++.
W.A. Goddard III.
Phys. Rev.
169 (1):120–130 (1968) DOI:
10.1103/PhysRev.173.325.4
5. Wavefunctions and correlation energies for two-, three-, and four-electron atoms.
W.A. Goddard III.
J. Chem. Phys.
48 (3):1008–1017 (1968) DOI:
10.1063/1.1668754
4. Improved quantum theory of many-electron systems. III. The GF method.
W.A. Goddard III.
J. Chem. Phys.
48 (1):450–461 (1968) DOI:
10.1063/1.1667943
1967
3. Magnetic hyperfine structure of lithium.
W.A. Goddard III.
Phys. Rev.
157 (1):93–96 (1967) DOI:
10.1103/PhysRev.157.93
2. Improved quantum theory of many-electron systems. II. The basic method.
W.A. Goddard III.
Phys. Rev.
157 (1):81–93 (1967) DOI:
10.1103/PhysRev.157.81
1. Improved quantum theory of many-electron systems. I. Construction of eigenfunctions of Ŝ2 which satisfy Pauli’s principle.
W.A. Goddard III.
Phys. Rev.
157 (1):73–80 (1967) DOI:
10.1103/PhysRev.157.73