Publications of William A. Goddard III

This page will be periodically updated. Last update: July 17, 2019

2010s: 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010

2000s: 2009 | 2008 | 2007

1990s:

1980s: 1982 | 1981 | 1980

1970s: 1979 | 1978 | 1977 | 1976 | 1975 | 1974 | 1973 | 1972 | 1971 | 1970

1960s: 1969 | 1968 | 1967

2010s

2019

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 In Press (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. In Press (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 In Press (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. In Press (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 In Press (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
1310. 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

2018

1316. Liquid water is a dynamic polydisperse branched polymer.
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
http://resolver.caltech.edu/CaltechAUTHORS:20190221-074413398
1314. 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
http://resolver.caltech.edu/CaltechAUTHORS:20181031-124456759
1313. 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
http://resolver.caltech.edu/CaltechAUTHORS:20181108-141108999
1312. 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
http://resolver.caltech.edu/CaltechAUTHORS:20181112-081038938
1311. 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 & J.F. Stoddart.
Nat. Commun. 9 Art. No. 5275 (2018) DOI: 10.1038/s41467-018-07673-1
http://resolver.caltech.edu/CaltechAUTHORS:20181213-075259162
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
http://resolver.caltech.edu/CaltechAUTHORS:20181129-110052381
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)
http://resolver.caltech.edu/CaltechAUTHORS:20181113-112609899
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
http://resolver.caltech.edu/CaltechAUTHORS:20181127-103059641
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.
In 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA), (IEEE, Piscataway, NJ, 2018) pp. 41–48
http://resolver.caltech.edu/CaltechAUTHORS:20190423-124212621
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
http://resolver.caltech.edu/CaltechAUTHORS:20181107-142156245
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
http://resolver.caltech.edu/CaltechAUTHORS:20181003-130917687
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
http://resolver.caltech.edu/CaltechAUTHORS:20181001-131357964
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
http://resolver.caltech.edu/CaltechAUTHORS:20181002-081501788
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
http://resolver.caltech.edu/CaltechAUTHORS:20181008-100844030
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
http://resolver.caltech.edu/CaltechAUTHORS:20180926-083241549
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
http://resolver.caltech.edu/CaltechAUTHORS:20180809-080526657
1298. 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. In Press (2018) DOI:10.1073/pnas.1701383115
http://resolver.caltech.edu/CaltechAUTHORS:20180925-083300654
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
http://resolver.caltech.edu/CaltechAUTHORS:20180711-164757330
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
http://resolver.caltech.edu/CaltechAUTHORS:20180724-154352673
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
http://resolver.caltech.edu/CaltechAUTHORS:20180816-101726858
1294. 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. In Press (2018) DOI:10.1073/pnas.1714500115
http://resolver.caltech.edu/CaltechAUTHORS:20180806-153152337
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
http://resolver.caltech.edu/CaltechAUTHORS:20180806-125347513
1292. 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. In Press (2018) DOI:10.1073/pnas.1800035115
http://resolver.caltech.edu/CaltechAUTHORS:20180803-131623344
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
http://resolver.caltech.edu/CaltechAUTHORS:20180716-093223969
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
http://resolver.caltech.edu/CaltechAUTHORS:20180627-154043155
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
http://resolver.caltech.edu/CaltechAUTHORS:20180726-081557948
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
http://resolver.caltech.edu/CaltechAUTHORS:20180608-100717105
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
http://resolver.caltech.edu/CaltechAUTHORS:20180705-074225050
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
http://resolver.caltech.edu/CaltechAUTHORS:20180521-155521778
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
http://resolver.caltech.edu/CaltechAUTHORS:20180522-100408414
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
http://resolver.caltech.edu/CaltechAUTHORS:20180511-100334050
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
http://resolver.caltech.edu/CaltechAUTHORS:20180502-085707003
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
http://resolver.caltech.edu/CaltechAUTHORS:20180427-105456274
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180308-073744068
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180410-132941529
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
http://resolver.caltech.edu/CaltechAUTHORS:20180514-091423884
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
http://resolver.caltech.edu/CaltechAUTHORS:20180524-100856381
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180117-132455866
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
http://resolver.caltech.edu/CaltechAUTHORS:20180315-092800939
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180314-075021354
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180403-102512754
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180216-102947605
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180111-131636552
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171222-091716111
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
http://resolver.caltech.edu/CaltechAUTHORS:20180418-103623373
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180103-092521110
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180104-140230554
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180119-111301991
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180119-111711514
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180207-071355111
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)
http://resolver.caltech.edu/CaltechAUTHORS:20180110-102226313
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171127-141541426
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171128-145158516
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171222-090148707
1260. 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 & P. Vashishta.
Computing in Science & Engineering (2018)
http://resolver.caltech.edu/CaltechAUTHORS:20180406-113403066
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
http://resolver.caltech.edu/CaltechAUTHORS:20181108-135714511

2017

1258. 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)
http://resolver.caltech.edu/CaltechAUTHORS:20170224-102713340
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
http://resolver.caltech.edu/CaltechAUTHORS:20170221-134853641
1256. Nanotwins soften boron-rich boron carbide (B_(13)C_2).
Q. An & I.G. William A.
Applied Physics Letters 110 (11):Art. No. 111902 (2017)
http://resolver.caltech.edu/CaltechAUTHORS:20170317-153505554
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161129-090636992
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
http://resolver.caltech.edu/CaltechAUTHORS:20170316-155448902
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170211-114652730
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170223-110325516
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
http://resolver.caltech.edu/CaltechAUTHORS:20170207-102433252
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161130-142018779
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170104-164339438
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170109-143914060
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161219-100643546
1246. The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO_2 (110) Surface.
Y. Ping; R.J. Nielsen & W.A. Goddard.
Journal of the American Chemical Society 139 (1):149–155 (2017)
http://resolver.caltech.edu/CaltechAUTHORS:20161213-102614547
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
http://resolver.caltech.edu/CaltechAUTHORS:20160803-142334974
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171117-081409225
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
http://resolver.caltech.edu/CaltechAUTHORS:20171009-101552794
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170222-090600137
1241. Atomistic Mechanisms Underlying Selectivities in C_1 and C_2 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)
http://resolver.caltech.edu/CaltechAUTHORS:20161209-133639283
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171009-111707593
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171103-100430602
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171011-090908855
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)
http://resolver.caltech.edu/CaltechAUTHORS:20171211-144538096
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170913-095452729
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170921-103249191
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170919-081753764
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170905-141449913
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170816-091808789
1231. Superstrengthening Bi_2Te_3 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)
http://resolver.caltech.edu/CaltechAUTHORS:20170828-105018692
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
http://resolver.caltech.edu/CaltechAUTHORS:20170818-081948581
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170816-085219014
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
http://resolver.caltech.edu/CaltechAUTHORS:20170619-101554499
1227. Multilayer Two-Dimensional Water Structure Confined in MoS_2.
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170706-103012655
1226. Ductility in Crystalline Boron Subphosphide (B_(12)P_2) for Large Strain Indentation.
Q. An & W.A. Goddard III.
Journal of Physical Chemistry C 121 (30):16644–16649 (2017)
http://resolver.caltech.edu/CaltechAUTHORS:20170712-073553748
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170706-080647539
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170511-143027738
1223. Cu metal embedded in oxidized matrix catalyst to promote CO_2 activation and CO dimerization for electrochemical reduction of CO_2.
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170613-083147382
1222. Subsurface oxide plays a critical role in CO_2 activation by Cu(111) surfaces to form chemisorbed CO_2 , the first step in reduction of CO_2.
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170613-075002945
1221. Improved Ductility of B_(12) Icosahedra-Based Superhard Materials Through Icosahedral Slip.
Q. An & W.A. Goddard III.
Journal of Physical Chemistry C 121 (21):11831–11838 (2017)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-100605335
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170526-101433912
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170515-132737377
1218. Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li_6PS_5Cl-Electrolyte Interface.
T. Cheng; B.V. Merinov; S.I. Morozov & W.A. Goddard III.
ACS Energy Letters 2017 (2):1454–1459 (2017)
http://resolver.caltech.edu/CaltechAUTHORS:20170526-072036187
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170426-085318914
1216. Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb_3.
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170418-115115037
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170525-074754954
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
http://resolver.caltech.edu/CaltechAUTHORS:20170412-093637154
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
http://resolver.caltech.edu/CaltechAUTHORS:20170410-141114724
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170223-161134978
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170320-141637487

2016

1210. 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)
http://resolver.caltech.edu/CaltechAUTHORS:20160323-103905765
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160307-083156821
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160401-073356309
1207. Suppression of surface recombination in CuInSe_2 (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)
http://resolver.caltech.edu/CaltechAUTHORS:20160125-140843363
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160122-100323999
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160427-142555039
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
http://resolver.caltech.edu/CaltechAUTHORS:20160104-150344444
1203. First-Principles Modeling of Ni_4M (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)
http://resolver.caltech.edu/CaltechAUTHORS:20160105-110644565
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
http://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615
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.
Journal of the American Chemical Society 138 (2):483–486 (2016)
http://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659
1200. Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3.
G. Li; Q. An; W.A. Goddard III; R. Hanus; P. Zhai; Q. Zhang & G.J. Snyder.
Acta Materialia 103 775–780 (2016)
http://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160111-104516976
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
http://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896
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
http://resolver.caltech.edu/CaltechAUTHORS:20150323-095917958
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161123-091514649
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161109-103212104
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161121-104400912
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
http://resolver.caltech.edu/CaltechAUTHORS:20170809-152211038
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
http://resolver.caltech.edu/CaltechAUTHORS:20160602-161244457
1191. Structure and Failure Mechanism of the Thermoelectric CoSb_3/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)
http://resolver.caltech.edu/CaltechAUTHORS:20161103-141317087
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161116-104326967
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160708-121821265
1188. Reaction Mechanisms for the Electrochemical Reduction of CO_2 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)
http://resolver.caltech.edu/CaltechAUTHORS:20161021-102228722
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161007-082030218
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160913-084356683
1185. The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo?V?Nb?Te Mixed Metal Oxides: Suggestions for Improved Catalysts.
M.-J. Cheng & W.A. Goddard III.
Topics in Catalysis 59 (17):1506–1517 (2016)
http://resolver.caltech.edu/CaltechAUTHORS:20160805-154511939
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160718-092335284
1183. Catalytic activity of Pt_(38) 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)
http://resolver.caltech.edu/CaltechAUTHORS:20160729-113609065
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160824-100209702
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
http://resolver.caltech.edu/CaltechAUTHORS:20161003-151004038
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160725-135346889
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
http://resolver.caltech.edu/CaltechAUTHORS:20160816-104402282
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160719-075254003
1177. Selectivity for HCO_2^? over H_2 in the Electrochemical Catalytic Reduction of CO_2 by (POCOP)IrH_2.
S.I. Johnson; R.J. Nielsen & W.A. Goddard III.
ACS Catalysis 6 (10):6362–6371 (2016)
http://resolver.caltech.edu/CaltechAUTHORS:20160902-085020686
1176. Nucleation of Graphene Layers On Magnetic Oxides: Co_3O_4(111) and Cr_2O_3(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)
http://resolver.caltech.edu/CaltechAUTHORS:20161215-105655858
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
http://resolver.caltech.edu/CaltechAUTHORS:20160613-140325024
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
http://resolver.caltech.edu/CaltechAUTHORS:20170130-142028601
1173. Nanotwinned Boron Suboxide (B_6O): New Ground State of B_6O.
Q. An; K.M. Reddy; H. Dong; M.-W. Chen; A.R. Oganov & W.A. Goddard III.
Nano Letters 16 (7):4236–4242 (2016)
http://resolver.caltech.edu/CaltechAUTHORS:20160609-142939044
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160610-073334314
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160802-105421283
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160412-130650913
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160615-153937054
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160722-083932887
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160622-080207374
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160526-095348614
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160525-080847791
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160427-103659758
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160428-094924238
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160321-091914241
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
http://resolver.caltech.edu/CaltechAUTHORS:20160404-101449544
1160. p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb_3 Due to the Breakage of Sb_4-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)
http://resolver.caltech.edu/CaltechAUTHORS:20160512-150102472
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
http://resolver.caltech.edu/CaltechAUTHORS:20160328-100333882

2015

1158. 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)
http://resolver.caltech.edu/CaltechAUTHORS:20150313-151814795
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150313-150419261
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955
1155. Unexpected discovery of low-cost maricite NaFePO_4 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)
http://resolver.caltech.edu/CaltechAUTHORS:20150324-153007699
1154. Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility.
J. Wessel; R. Abrol; W.A. Goddard & A. Kirkpatrick.
Nat. Commun. 6 (1):Art. No. 5897 (2015) DOI:10.1038/ncomms6897
http://resolver.caltech.edu/CaltechAUTHORS:20150311-135719501
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150126-100321633
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150302-135435434
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
http://resolver.caltech.edu/CaltechAUTHORS:20150120-114536870
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150310-123220861
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150217-103925807
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141201-103411271
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150220-114356227
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150220-102307992
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141208-150241571
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151202-075704916
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151012-132204304
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151103-075722264
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150812-101036401
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150608-102548983
1138. The atomistic origin of the extraordinary oxygen reduction activity of Pt_3Ni_7 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)
http://resolver.caltech.edu/CaltechAUTHORS:20150713-090615762
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150514-124425839
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151016-132506126
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781
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
http://resolver.caltech.edu/CaltechAUTHORS:20151012-155433250
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150918-110856646
1131. Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb_3.
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151023-155156156
1130. Accurate Ab Initio Quantum Mechanics Simulations of Bi_2Se_3 and Bi_2Te_3 Topological Insulator Surfaces.
J.M. Crowley; J. Tahir-Kheli & W.A. Goddard III.
Journal of Physical Chemistry Letters 2015 (6):3792–3796 (2015)
http://resolver.caltech.edu/CaltechAUTHORS:20150914-105538415
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150615-153012612
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
http://resolver.caltech.edu/CaltechAUTHORS:20150917-165132487
1127. Oxygen-Evolving Complex of Photosystem II: Insights from Computation and Synthetic Models.
J.S. Kanady; J.L. Mendoza-Cort�s; 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
http://resolver.caltech.edu/CaltechAUTHORS:20160816-082206716
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150909-100621676
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150615-151220941
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150724-160814479
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150910-105311032
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150622-083238741
1121. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS_2.
Y. Huang; R.J. Nielsen; W.A. Goddard III & M.P. Soriaga.
Journal of the American Chemical Society 137 (20):6692–6698 (2015)
http://resolver.caltech.edu/CaltechAUTHORS:20150518-142900035
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151019-111246285
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150706-121156041
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
http://resolver.caltech.edu/CaltechAUTHORS:20151105-131542300
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150304-095911991
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
http://resolver.caltech.edu/CaltechAUTHORS:20150602-084307299
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150420-081053650
1114. Electronic Structure of IrO_2: 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)
http://resolver.caltech.edu/CaltechAUTHORS:20150625-130901097
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150611-105635545
1112. A Mn Bipyrimidine Catalyst Predicted To Reduce CO_2 at Lower Overpotential.
Y.C. Lam; R.J. Nielsen; H.B. Gray & W.A. Goddard III.
ACS Catalysis 5 (4):2521–2528 (2015)
http://resolver.caltech.edu/CaltechAUTHORS:20150323-132108582
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150323-093730177
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150410-125905534
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150424-110101348
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
http://resolver.caltech.edu/CaltechAUTHORS:20150402-091624373
1107. Metalloproteins : theory, calculations, and experiments.
A.E. Cho and W.A. Goddard III
Metalloproteins : theory, calculations, and experiments,CRC Press/Taylor & Francis Group
http://resolver.caltech.edu/CaltechAUTHORS:20160826-131614811
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150223-084943995
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150410-101235232
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141219-133925852
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150313-144216494
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
http://resolver.caltech.edu/CaltechAUTHORS:20150217-082419354

2014

1101. 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)
http://resolver.caltech.edu/CaltechAUTHORS:20140512-074246774
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140509-103924561
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140530-093650716
1098. Mechanistic Study of the Oxidation of a Methyl Platinum(II) Complex with O_2 in Water: Pt^(II)Me-to-Pt^(IV)Me and Pt^(II)Me-to-Pt^(IV)Me_2 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)
http://resolver.caltech.edu/CaltechAUTHORS:20140505-090621909
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140428-125540687
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140407-080054412
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 150151 636–646 (2014)
http://resolver.caltech.edu/CaltechAUTHORS:20140421-104729502
1094. Mechanism of O_2 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)
http://resolver.caltech.edu/CaltechAUTHORS:20140326-101643538
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140129-133221585
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140129-153242095
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140214-094035679
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140109-105957725
1089. Absolute thermodynamic properties of molten salts using the two-phase thermodynamic (2PT) superpositioning method.
J. Wang; B. Chakraborty & J. Eapen.
Physical Chemistry Chemical Physics 16 (7):3062–3069 (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)
http://resolver.caltech.edu/CaltechAUTHORS:20140401-151816264
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
http://resolver.caltech.edu/CaltechAUTHORS:20141219-150047470
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140729-083058804
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150122-111631531
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150115-091656388
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141117-094150749
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150129-090944999
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150105-123829766
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141110-134852748
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141118-072521006
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141110-133525281
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141202-075224286
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141201-093845341
1075. Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn_3CaO_4 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)
http://resolver.caltech.edu/CaltechAUTHORS:20141008-093243995
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140925-084238832
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140926-091253601
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146
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
http://pubs.acs.org/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
http://resolver.caltech.edu/CaltechAUTHORS:20140908-090000985
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140825-223735998
1068. The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li_2C_6O_6, 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)
http://resolver.caltech.edu/CaltechAUTHORS:20141007-094736360
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
http://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140825-085650988
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140911-134457686
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140707-153310369
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140904-145517946
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140904-120900207
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140829-101214183
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140709-091819871
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140808-092947724
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140603-152723913
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140602-125744169
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141007-095049250
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140808-083238459

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)
http://resolver.caltech.edu/CaltechAUTHORS:20130401-132022120
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130404-093840964
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130405-104115918
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
http://resolver.caltech.edu/CaltechAUTHORS:20130319-115235410
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130301-100027846
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130208-102049429
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130301-100135867
1047. Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn_(3)MO_n 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)
http://resolver.caltech.edu/CaltechAUTHORS:20130301-100102927
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.
Computational Catalysis, A. Asthagiri and M.J. Janik, Ed. Royal Society of Chemistry,pp.223–243
http://resolver.caltech.edu/CaltechAUTHORS:20151119-123721297
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130528-094246898
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140213-094643087
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140109-120001059
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140127-095341021
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140124-111244709
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140121-100336425
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)
http://resolver.caltech.edu/CaltechAUTHORS:20140124-094525878
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
http://ecst.ecsdl.org/cgi/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)
http://resolver.caltech.edu/CaltechAUTHORS:20140203-095934074
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-Cortes; R. Abrol; W.A. Goddard III & V.P. Reddy.
Journal of Organometallic Chemistry 747 133–139 (2013)
http://resolver.caltech.edu/CaltechAUTHORS:20131202-091613488
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)
http://resolver.caltech.edu/CaltechAUTHORS:20131125-141103753
1034. Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the ?Periana-Catalytica? System for CH_4 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)
http://resolver.caltech.edu/CaltechAUTHORS:20131205-135636346
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
http://resolver.caltech.edu/CaltechAUTHORS:20131213-105819100
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130118-083624400
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)
http://resolver.caltech.edu/CaltechAUTHORS:20131007-113902295
1030. High H_2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K.
J.L. Mendoza-Cort�s; S.S. Han & W.A. Goddard III.
Journal of Physical Chemistry A 116 (6):1621–1631 (2012)
http://resolver.caltech.edu/CaltechAUTHORS:20120314-131731977
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130812-153116228
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130710-085703673
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130711-104411615
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
http://resolver.caltech.edu/CaltechAUTHORS:20130603-085447794
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130530-133901125
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130610-114028985
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130502-132101627
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130611-101951854
1021. Toward a Lithium"Air" Battery: The Effect of CO_2 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)
http://resolver.caltech.edu/CaltechAUTHORS:20130930-071829152
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130708-093932692
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
http://resolver.caltech.edu/CaltechAUTHORS:20130128-104922610
1018. Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO_2 and N_2O_4.
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130412-072157293
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130409-104413706
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130315-112635729

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)
http://resolver.caltech.edu/CaltechAUTHORS:20120305-151126356
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
http://resolver.caltech.edu/CaltechAUTHORS:20120516-140721126
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120306-102332298
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
http://resolver.caltech.edu/CaltechAUTHORS:20120228-132451632
1011. Handbook of Nanoscience, Engineering, and Technology.
Handbook of Nanoscience, Engineering, and Technology,CRC Press
http://resolver.caltech.edu/CaltechAUTHORS:20150916-130323457
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120302-121800764
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121204-143945341
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
http://resolver.caltech.edu/CaltechAUTHORS:20130416-080407462
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130103-110515910
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130118-105914846
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130114-141639858
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
http://resolver.caltech.edu/CaltechAUTHORS:20130103-093549050
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130111-105444126
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121219-161216912
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130103-133136391
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130104-104903264
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130128-115426619
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
http://resolver.caltech.edu/CaltechAUTHORS:20120924-135021664
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)
http://resolver.caltech.edu/CaltechAUTHORS:20130108-114918088
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121114-090742086
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121113-113520226
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121127-100446072
993. A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H_2 Uptake at 298 K.
J.L. Mendoza-Cort�s; W.A. Goddard III; H. Furukawa & O.M. Yaghi.
Journal of Physical Chemistry Letters 3 (18):2671–2675 (2012)
http://resolver.caltech.edu/CaltechAUTHORS:20121106-083917061
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121127-142950090
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121018-153914214
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121009-104621400
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120925-150234799
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121010-144500177
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120918-075521218
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120824-114828105
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
http://resolver.caltech.edu/CaltechAUTHORS:20120806-095537603
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120810-131559077
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)
http://resolver.caltech.edu/CaltechAUTHORS:20121115-072345769
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
http://resolver.caltech.edu/CaltechAUTHORS:20120409-072731815
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120525-111436467
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
http://resolver.caltech.edu/CaltechAUTHORS:20120731-094128604
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120516-143235565
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120710-155247536
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120507-113956031
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
http://resolver.caltech.edu/CaltechAUTHORS:20120206-123431844
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
http://resolver.caltech.edu/CaltechAUTHORS:20120417-084050984
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120418-104721506
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
http://resolver.caltech.edu/CaltechAUTHORS:20120427-130530361
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120327-141846288
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
http://resolver.caltech.edu/CaltechAUTHORS:20120316-144958510
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120410-080644226
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111223-104123354
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
http://resolver.caltech.edu/CaltechAUTHORS:20120215-073753625

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
http://resolver.caltech.edu/CaltechAUTHORS:20120418-075913493
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110310-100110624
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110308-083347509
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110301-145945403
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110222-083820318
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110202-144659596
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
http://resolver.caltech.edu/CaltechAUTHORS:20111031-095200294
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120227-133905808
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111114-083751580
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111114-153026931
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120214-070031098
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120123-110139308
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120113-130051638
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110922-155211533
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120105-121854116
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
http://resolver.caltech.edu/CaltechAUTHORS:20120103-131534583
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120106-093458982
949. Design of Covalent Organic Frameworks for Methane Storage.
J.L. Mendoza-Cort�s; T.A. Pascal & W.A. Goddard III.
Journal of Physical Chemistry A 115 (47):13852–13857 (2011)
http://resolver.caltech.edu/CaltechAUTHORS:20111223-112947752
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111031-081704200
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111031-075813696
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111025-104606894
945. Understanding beta-Hydride Eliminations from Heteroatom Functional Groups.
P.L. Theofanis & W.A.I. Goddard.
Organometallics 30 (18):4941–4948 (2011)
http://resolver.caltech.edu/CaltechAUTHORS:20111108-105555602
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111024-160452466
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111018-095440280
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110929-140709303
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110927-123103516
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110926-110847236
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
http://linkinghub.elsevier.com/retrieve/pii/S0960894X11006482
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110812-111657965
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110803-120608933
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110803-120632649
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
http://resolver.caltech.edu/CaltechAUTHORS:20160801-124351119
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110713-114637766
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110713-081531464
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110713-085129572
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110627-141615339
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110627-164401296
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110627-112305378
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110607-105428231
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110607-080239665
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110608-072523213
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110607-094808686
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110601-091219051
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110601-092305453
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110512-100508849
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110519-102426786
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110510-104756165
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110509-110054205
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110504-073755259
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110504-140724328
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
http://resolver.caltech.edu/CaltechAUTHORS:20110414-085411319
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110421-152529609
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110404-100258063
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110329-092152539
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110329-102438454
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110328-100709966
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110321-102838744
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110323-080918257
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
http://resolver.caltech.edu/CaltechAUTHORS:20110315-091122726
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110317-132727662
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110316-093515306
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101129-111758862
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110705-135756894
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
http://resolver.caltech.edu/CaltechAUTHORS:20110310-100110022

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
http://resolver.caltech.edu/CaltechAUTHORS:20100315-152951691
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
http://resolver.caltech.edu/CaltechAUTHORS:20100129-105850423
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100309-110109851
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100305-145736806
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110301-113228231
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110103-134227040
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110105-080744616
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101221-080727420
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101220-111317327
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101129-133654786
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101110-110530178
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101108-150340183
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
http://resolver.caltech.edu/CaltechAUTHORS:20100115-112029668
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100120-105514079
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101101-140401055
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101102-111544118
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
http://resolver.caltech.edu/CaltechAUTHORS:20101101-105750191
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101102-093612915
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101026-095418108
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101028-080911813
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101026-081332237
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101012-101217044
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101013-092121885
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101011-104941582
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)
http://resolver.caltech.edu/CaltechAUTHORS:20101004-095501676
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100928-112432141
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100921-090126137
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170103-130024700
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100915-093919638
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
http://resolver.caltech.edu/CaltechAUTHORS:20100907-141554023
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100830-142224179
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100810-143228027
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100809-141144680
868. Zeolitic Imidazolate Frameworks as H_2 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)
http://resolver.caltech.edu/CaltechAUTHORS:20100806-145915539
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100720-093232084
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100709-110147072
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100713-122828560
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100607-170058139
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100524-150452201
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
http://resolver.caltech.edu/CaltechAUTHORS:20100514-133918748
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100517-132958379
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100528-082145664
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100610-095743058
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100407-143528745
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100512-144915649
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
http://pubs.acs.org/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20100415-110315725
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100413-132736309
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100415-110231862
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100602-151428791
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100408-095811343
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100408-152512402
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100406-094400133
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100406-095633916
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100405-095318696
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100329-110010464
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100407-112655335
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100324-112259752
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100316-103407805
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
http://resolver.caltech.edu/CaltechAUTHORS:20100326-111508438

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)
http://resolver.caltech.edu/CaltechAUTHORS:20090415-131742057
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090929-131927888
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090706-154748106
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)
http://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09
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
http://resolver.caltech.edu/CaltechAUTHORS:20090814-092847961
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100127-143515017
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100127-113130226
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
http://resolver.caltech.edu/CaltechAUTHORS:20100122-112313256
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100104-141621432
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100108-084923861
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100107-112146606
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100112-093113868
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091211-113504146
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091110-131044509
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091030-082100796
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091022-132629408
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091022-130051821
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091021-075057996
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)
http://resolver.caltech.edu/CaltechAUTHORS:20091012-111927096
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090923-143133627
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
http://resolver.caltech.edu/CaltechAUTHORS:20090923-143137602
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090911-153600968
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090911-153601201
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090908-083702730
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090908-090111766
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090828-231033801
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090817-144815760
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090817-144816108
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
http://resolver.caltech.edu/CaltechAUTHORS:20090817-144817541
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090808-142501364
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090901-113801473
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090828-122206220
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110719-145232702
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090828-142258437
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090728-150051253
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090709-123230212
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090904-085609349
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090904-113907339
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090710-075544902
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090818-102506364
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090903-143624009
799. Conformational analysis of olefin-carbene ruthenium metathesis catalysts.
D. Benitez; E. Tkatchouk & W.A. Goddard III.
Organometallics 28 (8):2643–2645 (2009)
http://resolver.caltech.edu/CaltechAUTHORS:20090721-153201335
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
http://resolver.caltech.edu/CaltechAUTHORS:20090707-135227029
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090520-112111336
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090812-094656046
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090727-152217505
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090803-105400064
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090824-114755764
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090828-124100444
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090828-134843119
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090916-092344893
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090410-130345536
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090413-141553749
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
http://resolver.caltech.edu/CaltechAUTHORS:20090825-132255812
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090416-084420260

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)
http://resolver.caltech.edu/CaltechAUTHORS:20170607-153823272
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:MATprb08
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)
http://resolver.caltech.edu/CaltechAUTHORS:ABOjpca08
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)
http://resolver.caltech.edu/CaltechAUTHORS:OJWjcp08b
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
http://resolver.caltech.edu/CaltechAUTHORS:YAMnano08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170308-131108075
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)
http://resolver.caltech.edu/CaltechAUTHORS:LIUjbc08
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)
http://resolver.caltech.edu/CaltechAUTHORS:KAMjctc08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20090512-100240806
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)
http://resolver.caltech.edu/CaltechAUTHORS:BENcc08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100812-135423652
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)
http://resolver.caltech.edu/CaltechAUTHORS:GEOjpcb08
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)
http://resolver.caltech.edu/CaltechAUTHORS:HEOb08
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
http://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08
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)
http://resolver.caltech.edu/CaltechAUTHORS:GODtic08
768. Recent advances in selective oxidation catalysis.
R.K. Grasselli & W.A. Goddard III.
Topics in Catalysis 50 (1–4):1–1 (2008)
http://resolver.caltech.edu/CaltechAUTHORS:GRAtic08
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)
http://resolver.caltech.edu/CaltechAUTHORS:BENjacs08
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)
http://resolver.caltech.edu/CaltechAUTHORS:BRAjmgm08
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)
http://resolver.caltech.edu/CaltechAUTHORS:CONac08
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)
http://resolver.caltech.edu/CaltechAUTHORS:FISjcc08
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)
http://resolver.caltech.edu/CaltechAUTHORS:BRYjpca08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170719-093305273
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)
http://resolver.caltech.edu/CaltechAUTHORS:CHEjoc08
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)
http://resolver.caltech.edu/CaltechAUTHORS:HANjpcc08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161014-160236210
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170719-092052697
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161014-160235525
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-171530622
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-112704937
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-095919279
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
http://resolver.caltech.edu/CaltechAUTHORS:20170719-084634885
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
http://link.springer.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170719-065010179
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
http://doi.wiley.com/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
http://resolver.caltech.edu/CaltechAUTHORS:OJGjcp08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-135306422
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)
http://resolver.caltech.edu/CaltechAUTHORS:20100720-143749625
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161103-131547225
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170315-090949812
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
http://journals.sagepub.com/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
http://www.techscience.com/doi/10.3970/cmes.2008.024.215.html
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170616-141043397
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)
http://resolver.caltech.edu/CaltechAUTHORS:DUIjpca08
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-132716824

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)
http://resolver.caltech.edu/CaltechAUTHORS:20170711-135833799
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
http://doi.wiley.com/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
http://pubs.acs.org/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170424-155713291
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)
http://resolver.caltech.edu/CaltechAUTHORS:20131114-153427497
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
http://linkinghub.elsevier.com/retrieve/pii/S1093326307001325
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170614-092802611
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
http://resolver.caltech.edu/CaltechAUTHORS:SUJprl07
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170614-082600265
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
http://resolver.caltech.edu/CaltechAUTHORS:NOMprl07
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
http://resolver.caltech.edu/CaltechAUTHORS:BUEprl07
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170616-135846269
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-140254029
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170222-080249889
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170426-090124312
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
http://linkinghub.elsevier.com/retrieve/pii/S0010465507001993
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
http://doi.wiley.com/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
https://onlinelibrary.wiley.com/doi/abs/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
http://resolver.caltech.edu/CaltechAUTHORS:TAHprb07
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170424-141751189
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170515-111024186
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170614-092802954
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170425-105141846
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195
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
https://academic.oup.com/jn/article/137/6/1528S/4664852
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
https://doi.org/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
https://link.aps.org/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
http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb07a
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170614-082601127
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)
http://resolver.caltech.edu/CaltechAUTHORS:MAIjnn07
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170712-070026084
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170609-071851389
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170609-085814952
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170711-125443699
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170609-085815226
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170309-080622665
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
http://www.sciencedirect.com/science/article/pii/S0028390806003066
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
http://www.sciencedirect.com/science/article/pii/S0927025606001054
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
http://resolver.caltech.edu/CaltechAUTHORS:SHIapl06
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
http://resolver.caltech.edu/CaltechAUTHORS:20110810-095550953
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170609-082013306
693. Dynamic friction force in a carbon peapod oscillator.
H. Su; W.A. Goddard III & Y. Zhao.
Nanotechnology 17 (22):5691–5695 (2006)
http://resolver.caltech.edu/CaltechAUTHORS:SUHnanotech06
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170425-094948518
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
http://resolver.caltech.edu/CaltechAUTHORS:ZHAapl06b
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170725-105419764
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
http://resolver.caltech.edu/CaltechAUTHORS:DUAapl06
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)
http://resolver.caltech.edu/CaltechAUTHORS:ZHApnas06
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
https://link.springer.com/article/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)
http://resolver.caltech.edu/CaltechAUTHORS:20110427-081423662
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170725-150659069
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170609-083755646
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)
http://resolver.caltech.edu/CaltechAUTHORS:VAIjbc06
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170609-074403703
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20150408-095647687
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.
Topics in Catalysis 38 (1–3):93–103 (2006)
http://resolver.caltech.edu/CaltechAUTHORS:20110601-142550273
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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-144735702
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-102845785
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-152745040
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-144146740
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)
http://resolver.caltech.edu/CaltechAUTHORS:KIMprb06
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
http://resolver.caltech.edu/CaltechAUTHORS:20161206-100436817
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170607-112622412
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-144735227
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20110225-091425462
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170421-090431545
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170607-140601075
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170606-101751463
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170515-152351493
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110711-100506607
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
http://resolver.caltech.edu/CaltechAUTHORS:KIMapl06
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170314-153218668
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)
http://resolver.caltech.edu/CaltechAUTHORS:SPIpnas06
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-133830648
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170725-150701455
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170427-082648149
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151207-113329093
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
http://resolver.caltech.edu/CaltechAUTHORS:BUEprl06
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170711-133901699
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
https://www.cell.com/biophysj/abstract/S0006-3495(06)72338-4
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170711-103429943
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170606-103827773
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)
http://resolver.caltech.edu/CaltechAUTHORS:20160920-130025350
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170516-072218828
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
http://resolver.caltech.edu/CaltechAUTHORS:HANapl05
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
http://resolver.caltech.edu/CaltechAUTHORS:CHIprb05
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170725-150701014
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170516-102144211
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
https://aip.scitation.org/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170420-132741288
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170421-080554867
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150930-125952115
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150930-125952403
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170420-063814391
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
http://resolver.caltech.edu/CaltechAUTHORS:HANjcp05
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
http://resolver.caltech.edu/CaltechAUTHORS:HANjcp05b
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
http://resolver.caltech.edu/CaltechAUTHORS:XUPjcp05
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
http://resolver.caltech.edu/CaltechAUTHORS:KANapl05
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
http://resolver.caltech.edu/CaltechAUTHORS:CHEprb05
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-142430312
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
http://www.sciencedirect.com/science/article/pii/S0167931705001681
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-133829737
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 & J.H. Johnson.
J Nanopart Res 7 (4–5):435–448 (2005) DOI:10.1007/s11051-005-7524-4
https://link.springer.com/article/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170421-071930774
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170512-133829985
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
http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb05
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
http://resolver.caltech.edu/CaltechAUTHORS:FELjcp05
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
http://resolver.caltech.edu/CaltechAUTHORS:MOLprl05
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170303-105536454
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
http://resolver.caltech.edu/CaltechAUTHORS:KIMjcp05
621. A Perspective of Materials Modeling.
W.A. Goddard.
Handbook of Materials Modeling, Springer, Dordrecht,pp.2707–2711
https://link.springer.com/chapter/10.1007/978-1-4020-3286-8_151
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170308-142501877
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
http://resolver.caltech.edu/CaltechAUTHORS:DUAprb05
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
http://resolver.caltech.edu/CaltechAUTHORS:HANapl05a
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-143830130
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170421-081657383
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170706-100640116
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
http://resolver.caltech.edu/CaltechAUTHORS:KIMprl05
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170420-110832847
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170315-102857802
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
http://resolver.caltech.edu/CaltechAUTHORS:STRAapl05
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
http://doi.wiley.com/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170316-140332879
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
http://resolver.caltech.edu/CaltechAUTHORS:STRAjcp05
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170724-070314201
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170706-092833922
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
http://resolver.caltech.edu/CaltechAUTHORS:XUXjcp05
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
http://resolver.caltech.edu/CaltechAUTHORS:FAGjcp05
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
http://www.tandfonline.com/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-092030767
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-143033911
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170420-084322252
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138
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
https://www.onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20118
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
http://resolver.caltech.edu/CaltechAUTHORS:GILprb04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170420-115315852
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)
http://resolver.caltech.edu/CaltechAUTHORS:MAInar04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-144024380
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-095432581
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-160700523
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
http://www.sciencedirect.com/science/article/pii/S016727380400637X
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
http://www.sciencedirect.com/science/article/pii/S0167299104801010
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468
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
https://onlinelibrary.wiley.com/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:KANjcp04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170731-132443967
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170516-072218354
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170509-110045294
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)
http://resolver.caltech.edu/CaltechAUTHORS:SOLnanotech04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-154841546
580. Selective Oxidation of Methane to Methanol Catalyzed, with CH 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
https://onlinelibrary.wiley.com/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-090043354
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170605-071527093
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
http://resolver.caltech.edu/CaltechAUTHORS:SUHprb04
576. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.
X. Xu & W.A. Goddard III.
Journal of Chemical Physics 121 (9):4068–4082 (2004)
http://resolver.caltech.edu/CaltechAUTHORS:XUXjcp04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170409-074101946
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111013-095420851
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170724-090640790
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170315-155508293
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170420-083648186
569. Selective Oxidation of Methane to Methanol Catalyzed, with CH 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
https://onlinelibrary.wiley.com/doi/abs/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
http://stacks.iop.org/0965-0393/12/i=4/a=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
http://stacks.iop.org/0965-0393/12/i=4/a=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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170315-111555514
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
http://www.sciencedirect.com/science/article/pii/S0040403904010974
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170215-152829202
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170706-094846606
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170510-074719783
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
http://www.sciencedirect.com/science/article/pii/S0009261404005573
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)
http://resolver.caltech.edu/CaltechAUTHORS:20111013-073734976
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170125-114501336
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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170315-154452450
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
http://www.sciencedirect.com/science/article/pii/S0006349504742563
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
http://www.publish.csiro.au/?paper=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)
http://resolver.caltech.edu/CaltechAUTHORS:20170510-065746632
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)
http://resolver.caltech.edu/CaltechAUTHORS:KALpnas04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-084008185
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)
http://resolver.caltech.edu/CaltechAUTHORS:XUXpnas04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141120-150243775
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-113944247
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-103945779
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
http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-145524618
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-130606747
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
http://resolver.caltech.edu/CaltechAUTHORS:HEIprb04
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170705-092528499
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170216-074904738
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170724-065334087
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
http://www.sciencedirect.com/science/article/pii/S0022283603001475
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
http://resolver.caltech.edu/CaltechAUTHORS:WANprb03b
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
http://resolver.caltech.edu/CaltechAUTHORS:20170808-100937143
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)
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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
https://epubs.siam.org/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:LEEjcp03
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
https://link.aps.org/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
http://resolver.caltech.edu/CaltechAUTHORS:20120919-115917235
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
http://resolver.caltech.edu/CaltechAUTHORS:20170721-152727949
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
http://www.sciencedirect.com/science/article/pii/S0920586103001263
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
https://aip.scitation.org/doi/abs/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
http://www.sciencedirect.com/science/article/pii/B0122274105008073
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)
http://resolver.caltech.edu/CaltechAUTHORS:CASpnas03
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170519-142727313
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)
http://resolver.caltech.edu/CaltechAUTHORS:HWAapl03b
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170524-071408453
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
http://resolver.caltech.edu/CaltechAUTHORS:LUOprb03
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)
http://resolver.caltech.edu/CaltechAUTHORS:HWAapl03a
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
https://pubs.rsc.org/en/content/articlelanding/2003/cp/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
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519. Embedding method to simulate single atom adsorption: Cu on Cu(100).
T. Jacob; W.A. Goddard; J. Anton; C. Sarpe-Tudoran & B. Fricke.
Eur. Phys. J. D 24 (1):61–64 (2003) DOI:10.1140/epjd/e2003-00169-6
https://link.springer.com/article/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-163948276
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
http://resolver.caltech.edu/CaltechAUTHORS:20190626-121728804
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)
http://resolver.caltech.edu/CaltechAUTHORS:JANjcp03
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
https://link.springer.com/article/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170630-130928587
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170309-091139543
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
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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)
http://resolver.caltech.edu/CaltechAUTHORS:20170426-072506824
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
http://doi.wiley.com/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)
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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
http://www.sciencedirect.com/science/article/pii/S0032386101004207
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
https://aip.scitation.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141121-133241067
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150116-152910657
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
http://resolver.caltech.edu/CaltechAUTHORS:PERprb02
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170409-074336222
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170619-065026061
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
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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)
http://resolver.caltech.edu/CaltechAUTHORS:20151001-101403571
499. Nylon 6 Crystal Structures, Folds, and Lamellae from Theory.
Y. Li & W.A. Goddard III.
Macromolecules 35 (22):8440–8455 (2002)
http://resolver.caltech.edu/CaltechAUTHORS:20170720-085954133
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141120-095059378
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170616-151209845
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141022-080304073
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
http://resolver.caltech.edu/CaltechAUTHORS:20111026-130045474
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)
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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)
http://resolver.caltech.edu/CaltechAUTHORS:20170725-101405516
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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141124-133350326
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141121-131643112
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141120-095436298
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-143126703
486. A detailed model for the decomposition of nitramines: RDX and HMX.
D. Chakraborty; R.P. Muller; S. Dasgupta & W.A. Goddard.
Journal of Computer-Aided Materials Design 8 (2–3):203–212 (2001) DOI:10.1023/A:1020074113000
https://link.springer.com/article/10.1023/A:1020074113000
485. Kinks in the a/2< 111> screw dislocation in Ta.
G. Wang; A. Strachan; T. Çağin & W.A. Goddard.
Journal of Computer-Aided Materials Design 8 (2–3):117–125 (2001) DOI:10.1023/A:1020038515726
https://link.springer.com/article/10.1023/A:1020038515726
484. Crack propagation in a Tantalum nano-slab.
A. Strachan; T. Çağin & W.A. Goddard.
Journal of Computer-Aided Materials Design 8 (2–3):151–159 (2001) DOI:10.1023/A:1020046914392
https://link.springer.com/article/10.1023/A:1020046914392
483. Viscosities of liquid metal alloys from nonequilibrium molecular dynamics.
Y. Qi; T. Çağin; Y. Kimura & W.A. Goddard.
Journal of Computer-Aided Materials Design 8 (2–3):233–243 (2001) DOI:10.1023/A:1020050901614
https://link.springer.com/article/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
http://resolver.caltech.edu/CaltechAUTHORS:20190627-122009397
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
http://resolver.caltech.edu/CaltechAUTHORS:STRAprb01a
480. Atomic-Level Simulation and Modeling of Biomacromolecules.
N. Vaidehi & W.A. Goddard III.
Computational Modeling of Genetic and Biochemical Networks, J. Bower and H. Bolouri, Ed. Massachusetts Institute of Technology,pp.161–188
479. MPiSIM: Massively parallel simulation tool for metallic system.
Y. Qi; T. Çağin & W.A. Goddard.
Journal of Computer-Aided Materials Design 8 (2–3):185–192 (2001) DOI:10.1023/A:1020030329839
https://link.springer.com/article/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170720-070311835
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/atomistic-simulation-of-kinks-for-12a111-screw-dislocation-in-ta/8A6119D716292409346966B049CC4F45
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
https://pubs.rsc.org/en/content/chapter/bk9780854048113-00221/978-0-85404-811-3
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
http://www.sciencedirect.com/science/article/pii/S0167892201800894
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
http://www.sciencedirect.com/science/article/pii/S0016703701007396
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
https://link.springer.com/article/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
http://www.sciencedirect.com/science/article/pii/S0040609001012020
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170516-135118078
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170404-110735088
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
http://resolver.caltech.edu/CaltechAUTHORS:20190626-153654888
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
http://resolver.caltech.edu/CaltechAUTHORS:20161130-155623074
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
https://aip.scitation.org/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141118-125124794
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
http://www.sciencedirect.com/science/article/pii/S1089315601000253
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
http://www.sciencedirect.com/science/article/pii/S1089315601000265
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170510-105615482
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170424-145553079
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-150859177
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)
http://resolver.caltech.edu/CaltechAUTHORS:QIYjcp01
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 309310 133–137 (2001) DOI:10.1016/S0921-5093(00)01739-1
http://www.sciencedirect.com/science/article/pii/S0921509300017391
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 309310 156–159 (2001) DOI:10.1016/S0921-5093(00)01716-0
http://www.sciencedirect.com/science/article/pii/S0921509300017160
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170419-104855153
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
http://resolver.caltech.edu/CaltechAUTHORS:20190626-121728673
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
http://resolver.caltech.edu/CaltechAUTHORS:STRAprb01b
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170203-140332613
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170519-142728041
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150122-091952579
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
http://www.sciencedirect.com/science/article/pii/S138111690000460X
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
http://www.sciencedirect.com/science/article/pii/S1381116900004672
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
http://www.sciencedirect.com/science/article/pii/S1381116900004544
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
https://link.springer.com/article/10.1023/A:1020085006640
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170405-115549992
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141121-143114886
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)
http://resolver.caltech.edu/CaltechAUTHORS:CHEjcp00
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170510-092709415
440. Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water.
C.J. La Francois; Y.H. Jang; T. �a?in; W.A. Goddard III & L.C. Sowers.
Chemical Research in Toxicology 13 (6):462–470 (2000)
http://resolver.caltech.edu/CaltechAUTHORS:20170808-103601650
439. QM(DFT) and MD studies on formation mechanisms of C_(60) fullerenes.
X. Hua; T. �a?in; J. Che & W.A. Goddard III.
Nanotechnology 11 (2):85–88 (2000)
http://resolver.caltech.edu/CaltechAUTHORS:HUAnano00
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)
http://resolver.caltech.edu/CaltechAUTHORS:CAGnano00
437. Thermal conductivity of carbon nanotubes.
J. Che; T. �a?in & W.A. Goddard III.
Nanotechnology 11 (2):65–69 (2000)
http://resolver.caltech.edu/CaltechAUTHORS:CHEnano00
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
https://link.springer.com/chapter/10.1007/978-94-011-4030-0_21
435. Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations.
M.S. Diallo; T. Cagin; J.L. Faulon & W.A. Goddard III.
Developments in Petroleum Science, T.F. Yen and G.V. Chilingarian, Ed. Elsevier,pp.103–127
http://www.sciencedirect.com/science/article/pii/S0376736109702766
434. Critical points and random events that shaped the early career of William A. Goddard III.
W. Goddard.
Journal of Physical Chemistry A 104 (11):2147–2167 (2000)
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/molecular-dynamics-simulations-of-supercooled-liquid-metals-and-glasses/CD1AD0DF212BEA9F3D398A4F260FF492#
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170516-131731084
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170720-070312192
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)
http://resolver.caltech.edu/CaltechAUTHORS:20161129-131523601
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170719-083154303
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170719-080126858
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170719-134437924
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170519-142630122
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)
http://resolver.caltech.edu/CaltechAUTHORS:STRAprb99
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
https://doi.org/10.1021/jp992257t
422. First principles prediction of protein folding rates11Edited by F. E. Cohen.
D.A. Debe & W.A. Goddard.
Journal of Molecular Biology 294 (3):619–625 (1999) DOI:10.1006/jmbi.1999.3278
http://www.sciencedirect.com/science/article/pii/S0022283699932783
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
https://doi.org/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
https://doi.org/10.1021/ja983706q
419. Generalized extended empirical bond-order dependent force fields including nonbond interactions.
J. Che; T. Çağın & W.A. Goddard III.
Theoretical Chemistry Accounts 102 (1):346–354 (1999) DOI:10.1007/s002140050506
https://doi.org/10.1007/s002140050506
418. Theoretical studies on VPI-5. 3.: The MS-Q force field for aluminophosphate zeolites.
O. Kitao; E. Demiralp; T. Cagin; 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
http://www.sciencedirect.com/science/article/pii/S0927025698000871
417. Tunneling Mechanism Implications from an STM Study of H3C(CH2)15HCCCH(CH2)15CH3 on Graphite and C14H29OH on MoS2.
C.L. Claypool; F. Faglioni; W.A. Goddard & N.S. Lewis.
J. Phys. Chem. B 103 (34):7077–7080 (1999) DOI:10.1021/jp991463y
https://doi.org/10.1021/jp991463y
416. Strain Rate Induced Amorphization in Metallic Nanowires.
H. Ikeda; Y. Qi; T. Çağin; K. Samwer; W.L. Johnson & W.A. Goddard III.
Physical Review Letters 82 (14):2900–2903 (1999)
http://resolver.caltech.edu/CaltechAUTHORS:IKEprl99
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
http://www.sciencedirect.com/science/article/pii/S002230939900349X
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)
http://resolver.caltech.edu/CaltechAUTHORS:CHEnano99
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20160823-093536856
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/simulation-of-thermal-stability-and-friction-a-lubricant-confined-between-monolayers-of-wear-inhibitors-on-iron-oxide/E4CDE24A2834B56734CC3E618669AC8C
410. Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni.
Y. Qi; T. �a?in; Y. Kimura & W.A. Goddard III.
Physical Review B 59 (5):3527–3533 (1999)
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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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-171509848
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)
http://resolver.caltech.edu/CaltechAUTHORS:CAGnano99
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)
http://resolver.caltech.edu/CaltechAUTHORS:DEMprl99
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141125-144835029
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+
https://doi.org/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
https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%281999%2973%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-0
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
https://doi.org/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 182183 121–138 (1999) DOI:10.1016/S1387-3806(98)14250-1
http://www.sciencedirect.com/science/article/pii/S1387380698142501
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/deformation-behavior-of-fcc-crystalline-metallic-nanowires-under-high-strain-rates/4232590CB0EE461B3E3D4EE8B1AF36E9
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/calculation-of-mechanical-thermodynamic-and-transport-properties-of-metallic-glass-formers/E7C02D325EDEC7D74FBEC3E831DCBB58
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/diamond-and-polycrystalline-diamond-for-mems-applications-simulations-and-experiments/90435956B82DCB845EC3F928FD880038
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
http://www.sciencedirect.com/science/article/pii/S0965997898000532
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/recent-advances-in-simulation-of-dendritic-polymers/94AF9F74AF5BB4FC70BA1A4621668060
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)
http://resolver.caltech.edu/CaltechAUTHORS:20141126-100859547
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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://onlinelibrary.wiley.com/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:CAGnanotech98
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)
http://resolver.caltech.edu/CaltechAUTHORS:GAOnanotech98
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
http://www.sciencedirect.com/science/article/pii/S0927545298800658
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)
http://resolver.caltech.edu/CaltechAUTHORS:20151001-101405448
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
https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-0134%2819981115%2933%3A3%3C343%3A%3AAID-PROT4%3E3.0.CO%3B2-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
http://www.sciencedirect.com/science/article/pii/S0378381297002860
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)
http://resolver.caltech.edu/CaltechAUTHORS:GAOprl98
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
http://www.sciencedirect.com/science/article/pii/S0022283698918903
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
https://doi.org/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
https://doi.org/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
https://doi.org/10.1021/jp973195e
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
https://doi.org/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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/pressure-induced-phase-transformations-in-silica/9EE6437E77F0EB3272A6B94362738B22
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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/S0039602896008941
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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170808-153803474
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
https://doi.org/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
https://doi.org/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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/S1386142597000358
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150422-091143996
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
https://doi.org/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
https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291096-987X%28199708%2918%3A11%3C1365%3A%3AAID-JCC4%3E3.0.CO%3B2-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)
http://resolver.caltech.edu/CaltechAUTHORS:HUAprb97
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150805-115450928
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)
http://resolver.caltech.edu/CaltechAUTHORS:MCCjcp97a
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
https://aip.scitation.org/doi/abs/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141202-110010303
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
https://doi.org/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
https://link.aps.org/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
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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)
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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)
http://resolver.caltech.edu/CaltechAUTHORS:20160607-114130563
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
https://doi.org/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
https://www.worldscientific.com/doi/abs/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
https://doi.org/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
https://link.aps.org/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
https://doi.org/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)
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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
https://doi.org/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
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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)
http://resolver.caltech.edu/CaltechAUTHORS:KIAprl96
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
https://doi.org/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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-133818781
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)
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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
http://www.sciencedirect.com/science/article/pii/0022369795000879
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
https://doi.org/10.1021/bk-1995-0592.ch007
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
https://link.aps.org/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
https://doi.org/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
https://onlinelibrary.wiley.com/doi/abs/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
https://doi.org/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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/0009261495007934
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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/S0009261495012435
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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/000862239500019A
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/effects-of-catalyst-promoters-on-the-growth-of-singlelayer-carbon-nanotubes/DDACD7A9541999243B0AF434C0B4CD8D
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)
http://resolver.caltech.edu/CaltechAUTHORS:CHEjvstb95a
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
https://www.onlinelibrary.wiley.com/doi/abs/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
https://onlinelibrary.wiley.com/doi/abs/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
http://www.sciencedirect.com/science/article/pii/0379677995033025
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)
http://resolver.caltech.edu/CaltechAUTHORS:20170320-154548487
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-155048927
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
https://doi.org/10.1021/bk-1995-0589.ch025
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:MCCjcp95
317. Hyperpolarizabilities of Push-Pull Polyenes.
J.W. Perry; S.R. Marder; F. Meyers; D. Lu; G. Chen; W.A. Goddard III; J.L. Brédas & B.M. Pierce.
Polymers for Second-Order Nonlinear Optics, American Chemical Society,pp.45–56
https://doi.org/10.1021/bk-1995-0601.ch003
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
https://aip.scitation.org/doi/abs/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20170408-170901394
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
https://doi.org/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
https://doi.org/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
https://onlinelibrary.wiley.com/doi/abs/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://aip.scitation.org/doi/abs/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
https://aip.scitation.org/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
https://doi.org/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
https://aip.scitation.org/doi/10.1063/1.466653
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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20120914-115237350
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141208-150229740
293. Electron-phonon interactions and superconductivity in ${\mathrm{K}}_{3}$${\mathrm{C}}_{60}$.
G. Chen; Y. Guo; N. Karasawa & W.A. Goddard.
Phys. Rev. B 48 (18):13959–13970 (1993) DOI:10.1103/PhysRevB.48.13959
https://link.aps.org/doi/10.1103/PhysRevB.48.13959
292. Molecular complexes of small alkanes with cobalt(1+).
J.K. Perry; G. Ohanessian & W.A. Goddard.
J. Phys. Chem. 97 (20):5238–5245 (1993) DOI:10.1021/j100122a012
https://doi.org/10.1021/j100122a012
291. Design superiority of palindromic DNA sites for site-specific recognition of proteins: Tests using protein stitchery.
C. Park; J.L. Campbell & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America 90 (11):4892–4896 (1993)
http://resolver.caltech.edu/CaltechAUTHORS:20141216-131929728
290. Phenomenological many-body potentials from the interstitial electron model. I. Dynamic properties of metals.
M. Li & W.A. Goddard III.
J. Chem. Phys. 98 (10):7995–8003 (1993)
http://resolver.caltech.edu/CaltechAUTHORS:20160105-100151234
289. Mechanism of superconductivity in K_3C_(60).
G. Chen & W.A. Goddard III.
Proceedings of the National Academy of Sciences of the United States of America 90 (4):1350–1353 (1993)
http://resolver.caltech.edu/CaltechAUTHORS:20141216-104044874
288. Effective Hamiltonians for motions with disparate time scales: The quantum shell model and the classical statistical shell model.
C. Kiang & W.A. Goddard.
The Journal of Chemical Physics 98 (2):1451–1457 (1993) DOI:10.1063/1.464309
https://aip.scitation.org/doi/abs/10.1063/1.464309
287. Exact solution to a strongly coupled Hubbard model in one dimension for high-${\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
https://link.aps.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:DINprb93
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
https://aip.scitation.org/doi/abs/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
https://link.aps.org/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
https://link.aps.org/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
https://doi.org/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
http://resolver.caltech.edu/CaltechAUTHORS:20120911-151915325
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
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/thermodynamic-and-elastic-properties-of-polyethylene-at-elevated-temperatures/C4170BF7D078CD7864B16DD759666C88
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
https://aip.scitation.org/doi/abs/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
https://doi.org/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
https://aip.scitation.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20141216-142043196
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
http://www.sciencedirect.com/science/article/pii/0009261492859206
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
http://www.sciencedirect.com/science/article/pii/000926149285708I
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
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:20120418-154021664
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)
http://resolver.caltech.edu/CaltechAUTHORS:YOUjvstb91b
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)
http://resolver.caltech.edu/CaltechAUTHORS:MUSnanotech91
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150413-132638388
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
https://doi.org/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
https://doi.org/10.1021/j100161a070
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)
http://resolver.caltech.edu/CaltechAUTHORS:20110620-160435314
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)
http://resolver.caltech.edu/CaltechAUTHORS:20120509-153420260
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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/016811769085031V
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
https://doi.org/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
https://doi.org/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
https://aip.scitation.org/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
https://www.onlinelibrary.wiley.com/doi/abs/10.1002/anie.199001381
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)
http://resolver.caltech.edu/CaltechAUTHORS:PLApnas89
254. Interstitial-electron model for lattice dynamics in fcc metals.
M. Li & W.A.I. Goddard.
Physical Review B 40 (18):12155–12163 (1989)
http://resolver.caltech.edu/CaltechAUTHORS:LIMprb89
253. Acceleration of convergence for lattice sums.
N. Karasawa & W.A. Goddard.
J. Phys. Chem. 93 (21):7320–7327 (1989) DOI:10.1021/j100358a012
https://doi.org/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)
http://resolver.caltech.edu/CaltechAUTHORS:DASjcp89
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
https://doi.org/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
https://www.cambridge.org/core/journals/journal-of-materials-research/article/research-opportunities-on-clusters-and-clusterassembled-materialsa-department-of-energy-council-on-materials-science-panel-report/18861BEB2584E259A9AB2D175566A1A2
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
https://doi.org/10.1021/bk-1989-0392.ch006
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)
http://resolver.caltech.edu/CaltechAUTHORS:CHEpnas89
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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/003960288990071X
245. Response: Magnon-Exchange Pairing and Superconductivity.
G. Chen; J.M. Langlois; Y. Guo & W.A. Goddard III.
Science 243 (4890):547–548 (1989)
http://resolver.caltech.edu/CaltechAUTHORS:20161219-110549551
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
https://doi.org/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
https://doi.org/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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/0021951788901224
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
https://doi.org/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
https://doi.org/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
https://aip.scitation.org/doi/abs/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
https://doi.org/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
https://doi.org/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
http://www.sciencedirect.com/science/article/pii/0166128088803919
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)
http://resolver.caltech.edu/CaltechAUTHORS:20150206-142906876
232. The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics.
G. Chen & W.A. Goddard III.
Science 239 (4842):899–902 (1988)
http://resolver.caltech.edu/CaltechAUTHORS:20161219-095811147
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
https://aip.scitation.org/doi/abs/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
https://aip.scitation.org/doi/abs/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
https://doi.org/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
https://doi.org/10.1021/om00091a018
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
https://link.aps.org/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://aip.scitation.org/doi/abs/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
https://aip.scitation.org/doi/abs/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
https://doi.org/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
https://doi.org/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
https://aip.scitation.org/doi/abs/10.1063/1.452287
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
https://doi.org/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
https://doi.org/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
https://doi.org/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
https://doi.org/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
http://resolver.caltech.edu/CaltechAUTHORS:20180731-152042927
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
https://doi.org/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
https://cdn-pubs.acs.org/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
https://doi.org/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
https://doi.org/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
https://aip.scitation.org/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
https://link.aps.org/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
http://pubs.acs.org/doi/abs/10.1021/j100274a010
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
http://resolver.caltech.edu/CaltechAUTHORS:20180801-080723854
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
http://www.sciencedirect.com/science/article/pii/0022309385902169
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
http://pubs.acs.org/doi/abs/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
http://www.sciencedirect.com/science/article/pii/0301010485800896
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
https://doi.org/10.1021/bk-1985-0279.ch002
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
http://resolver.caltech.edu/CaltechAUTHORS:20150107-140645791
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)
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
https://cdn-pubs.acs.org/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
http://pubs.acs.org/doi/abs/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.
https://books.google.com/books?id=5GolAQAAIAAJ&lpg=PP3&pg=PP3#v=onepage&q&f=false
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
http://pubs.acs.org/doi/abs/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
http://jes.ecsdl.org/content/131/7/1639
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
http://resolver.caltech.edu/CaltechAUTHORS:REDjvst84
184. The chromium methylidene cation: CrCH2+.
E.A. Carter & W.A. Goddard.
J. Phys. Chem. 88 (8):1485–1490 (1984) DOI:10.1021/j150652a009
https://doi.org/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
https://doi.org/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
https://doi.org/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)
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
http://www.sciencedirect.com/science/article/pii/0039602883901292
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
http://www.sciencedirect.com/science/article/pii/0368204883850282

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
https://link.aps.org/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
http://resolver.caltech.edu/CaltechAUTHORS:REDjvst82a
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
http://resolver.caltech.edu/CaltechAUTHORS:REDjvst82b
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
http://resolver.caltech.edu/CaltechAUTHORS:REDjvst82c
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
https://doi.org/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
https://doi.org/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
https://doi.org/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
http://resolver.caltech.edu/CaltechAUTHORS:REDprb81
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
http://resolver.caltech.edu/CaltechAUTHORS:SWAjvst81a
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
http://resolver.caltech.edu/CaltechAUTHORS:REDjvst81a
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
http://resolver.caltech.edu/CaltechAUTHORS:SWAjvst81b
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. Nascimento & W.A. Goddard III.
Chemical Physics 53 (3):265–277 (1980)
144. The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations.
M.A. Nascimento & W.A. Goddard III.
Chemical Physics 53 (3):251–263 (1980)
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
http://resolver.caltech.edu/CaltechAUTHORS:SWAjvst80a
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
http://resolver.caltech.edu/CaltechAUTHORS:SWAjvst80b
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
http://resolver.caltech.edu/CaltechAUTHORS:20180801-101847885
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
http://resolver.caltech.edu/CaltechAUTHORS:BARjvst80
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
https://doi.org/10.1021/ja00522a001

1970s

1979

133. SINGLET MOLECULAR OXYGEN CHEMISTRY AND IMPLICATIONS FOR FLAVIN-COFACTOR HYDROXYLATIONS.
W.A. Goddard & L.B. Harding.
Biochemical and Clinical Aspects of Oxygen, W.S. Caughey, Ed. Academic Press,pp.513–555
http://www.sciencedirect.com/science/article/pii/B9780121643805500359
132. THEORETICAL STUDIES OF THE BONDING OF O 2 TO HEMOGLOBIN; IMPLICATIONS FOR COOPERATIVITY.
W.A. Goddard & B.D. Olafson.
Biochemical and Clinical Aspects of Oxygen, Elsevier,pp.87–123
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
http://resolver.caltech.edu/CaltechAUTHORS:20120725-155350864
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
http://resolver.caltech.edu/CaltechAUTHORS:BARjvst79
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
http://resolver.caltech.edu/CaltechAUTHORS:UPTjvst79
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
http://resolver.caltech.edu/CaltechAUTHORS:20120730-091141533
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 & W.A. Goddard III.
Journal of the American Chemical Society 100 (23):7180–7188 (1978)
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
http://resolver.caltech.edu/CaltechAUTHORS:20120727-154434637
119. Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin.
R.A. Bair & W.A. Goddard III.
Journal of the American Chemical Society 100 (18):5669–5676 (1978)
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
https://doi.org/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 & W.A. Goddard III.
Tetrahedron Letters 19 (8):747–750 (1978)
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 & W.A. Goddard III.
Journal of the American Chemical Society 99 (13):4520–4523 (1977)
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 & W.A. Goddard III.
Journal of the American Chemical Society 99 (10):3505–3507 (1977)
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
http://resolver.caltech.edu/CaltechAUTHORS:OLApnas77
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 & W.A. Goddard III.
Journal of the American Chemical Society 99 (3):677–683 (1977)
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
http://resolver.caltech.edu/CaltechAUTHORS:20120802-091645689
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
http://www.sciencedirect.com/science/article/pii/0038109876902829
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
http://resolver.caltech.edu/CaltechAUTHORS:20120814-071605122
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 & J.L. Beauchamp.
Chem. Phys. Lett. 36 (5):589–593 (1975)
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
http://resolver.caltech.edu/CaltechAUTHORS:MOSjcp75c
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
http://resolver.caltech.edu/CaltechAUTHORS:20180801-082451277
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
http://resolver.caltech.edu/CaltechAUTHORS:GODpnas75
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
http://resolver.caltech.edu/CaltechAUTHORS:20120809-083128186
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
http://resolver.caltech.edu/CaltechAUTHORS:20180801-091210021
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
http://resolver.caltech.edu/CaltechAUTHORS:MELpra74b
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
http://resolver.caltech.edu/CaltechAUTHORS:MELpra74a
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
http://resolver.caltech.edu/CaltechAUTHORS:CARpra73
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
http://resolver.caltech.edu/CaltechAUTHORS:20180731-132413916
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
http://resolver.caltech.edu/CaltechAUTHORS:20120727-105852837
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)

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)
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)
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
http://resolver.caltech.edu/CaltechAUTHORS:20180802-140047979
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 and A.R. Williams, Ed. (Plenum Press, New York, 1971) pp. 542–569 DOI: https://dx.doi.org/10.1007/978-1-4684-1890-3_45
http://resolver.caltech.edu/CaltechAUTHORS:20180720-145549591

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
http://resolver.caltech.edu/CaltechAUTHORS:20180720-142600139
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
http://resolver.caltech.edu/CaltechAUTHORS:GUBjcp70
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
http://resolver.caltech.edu/CaltechAUTHORS:20180720-135500279
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
http://resolver.caltech.edu/CaltechAUTHORS:20180720-133817879
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
http://resolver.caltech.edu/CaltechAUTHORS:20180720-132927381
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
http://resolver.caltech.edu/CaltechAUTHORS:20180712-134309000

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
http://resolver.caltech.edu/CaltechAUTHORS:20180712-130448241
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
http://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509
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
http://resolver.caltech.edu/CaltechAUTHORS:20180711-201811856
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
http://resolver.caltech.edu/CaltechAUTHORS:20180711-200628932
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
http://resolver.caltech.edu/CaltechAUTHORS:OKEprl69
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
http://resolver.caltech.edu/CaltechAUTHORS:20120905-103928118
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
http://resolver.caltech.edu/CaltechAUTHORS:20120816-110946150
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
http://resolver.caltech.edu/CaltechAUTHORS:20180711-194836521
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
http://resolver.caltech.edu/CaltechAUTHORS:GODDpr69
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
http://resolver.caltech.edu/CaltechAUTHORS:PALjcp69
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
http://resolver.caltech.edu/CaltechAUTHORS:OKEpr69

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
http://resolver.caltech.edu/CaltechAUTHORS:20180711-153930192
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
http://resolver.caltech.edu/CaltechAUTHORS:GODpr68d
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
http://resolver.caltech.edu/CaltechAUTHORS:GODpr68c
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
http://resolver.caltech.edu/CaltechAUTHORS:GODDpr68b
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
http://resolver.caltech.edu/CaltechAUTHORS:20120829-145956135
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
http://resolver.caltech.edu/CaltechAUTHORS:GODpr68a
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
http://resolver.caltech.edu/CaltechAUTHORS:20120816-110117376
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
http://resolver.caltech.edu/CaltechAUTHORS:20120905-102022532

1967

3. Magnetic hyperfine structure of lithium.
W.A. Goddard III.
Phys. Rev. 157 (1):93–96 (1967) DOI:10.1103/PhysRev.157.93
http://resolver.caltech.edu/CaltechAUTHORS:GODpr67c
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
http://resolver.caltech.edu/CaltechAUTHORS:GODDpr67b
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
http://resolver.caltech.edu/CaltechAUTHORS:GODDpr67a