MSC Papers

Papers published by the MSC and Dr. Goddard in reverse chronological order.


In Press:

Percolation structure in metallic glasses and liquids
David Z. Chen, Qi An, William. A. Goddard III, Julia R. Greer
arXiv Cornell University


1160.
p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings
Li GD; Bajaj S; Aydemir U; Hao SJ; Xiao H; Goddard WA; Zhai PC; Zhang QJ & Snyder GJ
Chem. Mater., DOI: 10.1021/acs.chemmater.6b00112 (2016)

1159.
Nucleation of amorphous shear bands at nanotwins in boron suboxide
An Q; Reddy KM; Qian J; Hemker KJ; Chen MW & Goddard WA
Nature Comm., 7 Article number: 11001 DOI:10.1038/ncomms11001 (2016)

1158.
Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals
Liu YY; Merinov BV & Goddard WA
Proc. Nat. Acad. Sci. USA, PubMed ID27001855, DOI10.1073/pnas.1602473113 (2016)

1157.
Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation
Cai Y; Huang JY; Wu HA; Zhu MH; Goddard WA & Luo SN
J. Phys. Chem. Lett., 7 (5): 806-10 DOI: 10.1021/acs.jpclett.5b02798 (2016)

1156.
Discovery of Fe2P-type Ti (Zr/Hf) 2O6 Photocatalysts toward Water Splitting
Meng X; Wang L; Liu D; Wen X; Zhu Q; Goddard WA & An Q
Chem. Mater., 28 (5):35-134342 DOI: 10.1021/acs.chemmater.5b04256 (2016)

1155.
Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation
Luo S; Eisler C; Wong TH; Xiao H; Lin CE; Wu TT; Shen CH; Shieh JM; Tsai CC; Liu CW; Atwater HA; Goddard WA; Lee JH & Greer JR
Acta Materialia, 106: Pages 171-181 doi:10.1016/j.actamat.2016.01.021 (2016)

1154.
Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene
Hartlieb KJ; Liu WG; Fahrenbach AC; Blackburn AK; Frasconi M; Hafezi N; Dey SK; Sarjeant AA; Stern CL; Goddard WA & Stoddart JF
Chem. Eur. J., 1 (22): 2736-2745 (2016)

1153.
Oligorotaxane Radicals under Orders
Wang Y; Frasconi M; Liu WG; Sun JL; Wu YL; Nassar MS; Botros YY; Goddard WA; Wasielewski MR & Stoddart JF
ACS Cent. Sci., Article ASAP, DOI: 10.1021/acscentsci.5b00377 (2016)

1152.
Non-Radiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces and Geometry
Brown AM; Sundararaman R; Narang P; Goddard WA & Atwater HA
ACS Nano, DOI: 10.1021/acsnano.5b06199, (2015)

1151.
First-principles Modeling of Ni 4 M (M = Co, Fe and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming
Tsai HC; Morozov SI; Yu TH; Merinov BV & Goddard WA
J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.5b06847 (2015)

1150.
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
Naserifar S; Zybin SV; Ye CC & Goddard WA
J. Mater. Chem. A, DOI: 10.1039/C5TA06426K (2015)

1149.
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu(111)
Xiao H; Cheng T; Goddard WA & Sundararaman R
J. Am. Chem. Soc., DOI: 10.1021/jacs.5b11390 (2015)

1148.
Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates
Pudar S & Goddard WA
J. Phys. Chem. C, 119 (49): 27370-27381 (2015)

1147.
Holey Graphene as a Weed Barrier for Molecules
Gethers ML; Thomas JC; Jiang S; Weiss NO; Duan X; Goddard, WA & Weiss, PS
ACS Nano, 9 (11): 10909-10915 (2015)

1146.
Solvation effects on the band edge positions of photocatalysts from first principles
Ping Y; Sundararaman R & Goddard WA
Phys. Chem. Chem. Phys., ISSN 1463-9076. DOI: 10.1039/c5cp05740j (2015)

1145.
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
Cheng T; Xiao H & Goddard WA
J Phys. Chem. Lett., DOI:10.1021/acs.jpclett.5b02247 (2015)

1144.
Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor
Scott C; Ahn KH; Graf ST; Goddard WA; Kendall DA & Abrol R
J Chem. Inf. Model., DOI:10.1021/acs.jcim.5b00581 (2015)

1143.
Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3
Li GD; An Q; Goddard WA; Hanus R; Zhai PC; Zhang QJ & Snyder GJ
Acta Materialia, 1 (103):775-780. DOI: 10.1016/j.actamat.2015.11.021 (2016)

1142.
Prediction of the Chapman-Jouguet Chemical Equilibrium State in a Detonation Wave from First Principles Based Reactive Molecular Dynamics
Guo D; Zybin SV; An Q; Goddard WA & Huang FL
Phys. Chem. Chem. Phys., 1 (18): 2015-2022 DOI: 10.1039/C5CP04516A (2016)

1141.
Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material
Mendoza-Cortes JL; An Q; Goddard III WA; Ye C & Zybin SV
J. Comp. Chem., 1 (47): 163-167 DOI: 10.1002/jcc.23893 (2015)

1140.
Computational predictions of corroles as a class of Hsp90 inhibitors
Teo RD; Dong SS; Gross Z; Gray HB & Goddard WA
Mol. BioSyst., 11 (11): 2907-2914 DOI: 10.1039/C5MB00352K (2015)

1139.
Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry
Sohn CH; Gao, J; Thomas DA; Kim TY; Goddard WA & Beauchamp JL
Chem. Sci., 6 (8): 4550-4560 DOI: 10.1039/C5SC01305D (2015)

1138.
The atomistic origin of the extraordinary oxygen reduction activity of Pt_3Ni_7 fuel cell catalysts
Fortunelli A; Goddard WA; Sementa L; Barcaro G; Negreiros FR & Jaramillo-Botero A
Chem. Sci., 6 (7): 3915-3925 DOI: 10.1039/C5SC00840A (2015)

1137.
Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials
Ye CC; An Q; Cheng T; Zybin S; Naserifar S; Ju XH & Goddard WA
J. Mater. Chem. A, 3 (22): 12044-12050 (2015)

1136.
Phase stability in nanoscale material systems: extension from bulk phase diagrams
Bajaj S; Haverty MG; Arroyave R; Goddard WA & Shankar S
Nanoscale, 7 (21): 9868-9877 (2015)

1135.
Non-adiabatic dynamics modeling framework for materials in extreme conditions
Xiao H; Jaramillo-Botero A; Theofanis PL & Goddard WA
Mechanics of Materials, 90 SI:243-252 (2015)

1134.
Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide
Tang B; An Q & Goddard WA
J. Phys. Chem. C, 119 (43): 24649-24656 (2015)

1133.
Annealing kinetics of electrodeposited lithium dendrites
Aryanfar A; Cheng T; Colussi AJ; Merinov BV; Goddard WA & Hoffmann MR
J. Chem. Phys., 143 (10): 134701 http://dx.doi.org/10.1063/1.4930014 (2015)

1132.
Fractal atomic-level percolation in metallic glasses
Chen DZ; Shi CY; An Q; Zeng Q; Mao WL; Goddard WA & Greer JR
Science, 349 (6254): 1306-1310 DOI: 10.1126/science.aab1233 (2015)

1131.
Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3
Li G; An Q; Li W; Goddard WA; Zhai P; Zhang Q & Snyder GJ
Chem. Mater., 27 (18): 6329-6336 DOI: 10.1021/acs.chemmater.5b02268 (2015)

1130.
Accurate ab initio Quantum Mechanics of Bi2Se3 and Bi2Te3 Topological Insulator Surfaces
Crowley JM; Tahir-Kheli J & Goddard WA
J. Phys. Chem. Lett., 6 (19): 3792-3796 DOI: 10.1021/acs.jpclett.5b01586 (2015)

1129.
G protein-coupled odorant receptors: From sequence to structure
de March CA; Kim SK; Antonczak S; Goddard WA & Golebiowski J
Protein Science, 24 (9): 1543-1548 (2015)

1128.
Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility
An Q & Goddard WA
Phys. Rev. Lett., 115 (10): 105501 DOI: 10.1103/PhysRevLett.115.105501 (2015)

1127.
A Reaxff Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis
Van Duin ACT; Joshi K; Bryantsev V & Goddard WA
Chapter 6, pp 223-243, RSC Catalysis Series No. 14, Computational Catalysis
Edited by Aravind Asthagiri and Michael J. Janik
Published by the Royal Society of Chemistry, www.rsc.org (2014)

1126.
Redox Control of the Binding Modes of an Organic Receptor
Frasconi M; Fernando IR; Wu Y; Liu Z; Liu WG; Dyar SM, Barin G; Wasielewski MR; Goddard WA & Stoddart JF
J. Am. Chem. Soc., Article ASAP DOI: 10.1021/jacs.5b05618 (2015)

1125.
Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life
Jeong HM; Choi KM; Cheng T; Lee DK; Zhou R; Ock IW; Milliron DJ; Goddard WA & Kang JK
Proc. Nat. Acad. Sci. USA, 112 (26): 7914-7919 (2015)

1124.
Activation and Oxidation of Mesitylene C–H Bonds by (Phebox) Iridium (III) Complexes
Zhou M; Johnson SI; Gao Y; Emge TJ; Nielsen RJ; Goddard WA & Goldman AS
Organometallics, 34 (12): 2879−2888 (2015)

1123.
Structural basis for bitter taste receptor activation and its potential role in targeting diabetes
Abrol R; Tan J; Hui H; Goddard WA & Pandol SJ
Functional Foods in Health and Disease, 5 (3): 117-125 (2015)

1122.
Ab initio study of intrinsic point defects in PbTe: an insight into phase stability
Bajaj S; Pomrehn GS; Doak JW; Gierlotka W; Wu S; Chen SW; Wolverton C; Goddard WA & Snyder GJ
Acta Materialia, 92: 72-80 (2015)

1121.
The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2
Huang Y; Nielsen RJ; Goddard WA & Soriaga MP
J. Am. Chem. Soc., 137 (20): 6692-6698 (2015)

1120.
In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane
Cheng MJ & Goddard, William A., III
J. Am. Chem. Soc., 137 (41): 13224-13227 (2015)

1119.
Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface
Jeon KH; Lee N; Bae S; Goddard WA; Kim H & Lee W
J Phys. Chem. A, 119 (22): 5714-5722 (2015)

1118.
Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide
Xie KY; An Q, Toksoy MF; McCauley JW; Haber RA, Goddard WA & Hemker KJ
Phys. Rev. Lett., 115 (17): 1755018 (2015)

1117.
Thermal relaxation of lithium dendrites
Aryanfar A; Brooks DJ; Colussi AJ; Merinov BV; Goddard WA & Hoffmann MR
Phys. Chem. Chem. Phys., 17 (12): 8000-8005 (2015)

1116.
First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films
Naserifar S; Goddard WA; Tsotsis TT & Sahimi M
J. Chem. Phys., bf142 (17): 174703 http://dx.doi.org/10.1063/1.4919797 (2015)

1115.
Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure
An Q & Goddard WA
Chem. Mater., bf27 (8): 2855-2860 DOI: 10.1021/cm5046918 (2015)

1114.
Electronic Structure of IrO2: The Role of the Metal d Orbitals
Ping Y; Galli GA & Goddard WA
J. Phys. Chem. C, Article ASAP DOI: 10.1021/acs.jpcc.5b00861 (2015)

1113.
Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier
Ping Y; Goddard WA & Galli GA
J. Am. Chem. Soc., 137, 5264−5267 DOI: 10.1021/jacs.5b00798 (2015)

1112.
A Mn Bipyrimidine Catalyst Predicted To Reduce CO2 at Lower Overpotential
Lam YC; Nielsen RJ; Gray HB & Goddard WA
ACS Catalysis, 5 (4): 2521-2528 (2015)

1111.
The Predicted Ensemble of Low-Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists
Dong SS; Abrol R & Goddard WA
Chemmedchem, 10 (4): 650-661 (2015)

1110.
Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties
Fortunelli A; Goddard WA; Sementa L & Barcaro G
Nanoscale, 7 (10): 4514-4521 (2015)

1109.
Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists
Li QJ; Kim SK; Goddard WA; Chen GJ & Tan HW
J. Chem. Info. Model., 55 (3): 614-627 (2015)

1108.
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
Sundararaman R & Goddard WA
J. Chem. Phys., 142 (6): 064107 http://dx.doi.org/10.1063/1.4907731 (2015)

1107.
Handbook of Nanoscience, Engineering, and Technology, Third Edition
William A Goddard III, Donald W . Brenner, Sergey E . Lyshevski, and Gerald J . Iafrate CRC Press 2012
Print ISBN: 978-1-4398-6015-1
eBook ISBN: 978-1-4398-6016-8

1106.
Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations
An Q; Jaramillo-Botero A; Liu WG & Goddard WA
J. Phys. Chem. C, http://dx.doi.org/10.1021/jp5116405 (2015)

1105.
The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics
Guo D; An Q; Zybin SV; Goddard WA; Huang F & Tang B
J. Mater. Chem. A, 3: 5409-5419 (2015)

1104.
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
Cheng MJ; Goddard WA & Fu R
Top. Catal., 57:1171–1187 DOI 10.1007/s11244-014-0284-6 (2014)

1103.
Ductility and work hardening in nano-sized metallic glasses
Chen DZ; Gu XW; An Q; Goddard WA & Greer JR
Appl. Phys. Lett., 106: 061903 http://dx.doi.org/10.1063/1.4907773 (2015)

1102.
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6 Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations
Ye CC; An Q; Goddard WA; Cheng T; Zybine S & Ju X
J. Phys. Chem. C, 119 (5): 2290–2296 DOI: 10.1021/jp510328d (2015)

1101.
Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations
Jin J & Goddard WA
J. Phys. Chem. C, 119 (5): 2622–2629 DOI: 10.1021/jp511752n (2015)

1100.
Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents
Munz D; Webster-Gardiner M; Fu R; Strassner T; Goddard WA & Gunnoe TB
ACS Catalysis, 5 (2): 769-775 DOI: 10.1021/cs501620f (2015)

1099.
Theoretical predictions for hot-carrier generation from surface plasmon decay
Sundararaman R; Narang P; Jermyn, AS; Goddard WA & Atwater HA
Nature Comm., 5, Article Number: 5788 DOI: 10.1038/ncomms6788 (2014)

1098.
Unexpected discovery of low-cost maricite NaFePO4 as a high-performance electrode for Na-ion batteries
Kim J ; Seo DH; Kim H ; Park I; Yoo JK; Jung SK ; Park YU; Goddard WA & Kang K
Energy Environ. Sci., 8 (2): 540-545 DOI: 10.1039/c4ee03215b (2015)

1097.
Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility
Wessel J; Chu AY; Willems SM; Wang S; (>50) Group Author(s): The EPIC-InterAct Consortium
Nature Comm., 6, Article Number: 5897 DOI: 10.1038/ncomms6897 (2015)

1096.
Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations
An Q; Cheng T; Goddard WA & Zybine S
J. Phys. Chem. C, 119 (4): 2196–2207 DOI: 10.1021/jp510951s (2015)

1095.
First-Principles Study of Iron Oxide Polytypes: Comparison of GGA plus U and Hybrid Functional Method
Eom T; Lim HK; Goddard WA & Kim H
J. Phys. Chem. C, 119 (1): 556–562 DOI: 10.1021/jp508096b (2015)

1094.
Ultraviolet surface plasmon-mediated low temperature hydrazine decomposition
Peng S; Sheldon, MT; Liu WG; Jaramillo-Botero A; Goddard WA & Atwater HA
Appl. Phys. Lett., 106, 023102 http://dx.doi.org/10.1063/1.4905593 (2015)

1093.
Folding of Oligoviologens Induced by Radical-Radical Interactions
Wang Y; Frasconi M; Liu WG; Liu Z; Sarjeant AA; Nassar MS; Botros YY; Goddard WA & Stoddart JF
J. Am. Chem. Soc., 137 (2): 876–885 DOI: 10.1021/ja5111305 (2015)

1092.
DFT Study of Oxygen Reduction Reaction on Os/Pt Core.Shell Catalysts Validated by Electrochemical Experiment
Tsai HC; Hsieh YC; Yu TH; Lee YJ; Wu YH; Merinov BV; Wu PW; Chen SY; Adzic RR & Goddard WA
ACS Catal., 5 (1): 1568.1580 DOI: 10.1021/cs501020a (2015)

1091.
Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization
Fu R; O'Reilly ME; Nielsen RJ; Goddard WA & Gunnoe TB
Chem. Eur. J., 21: 1286.1293 DOI: 10.1002/chem.201405460 (2015)

1090.
Engineering the Composition and Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic Hydrogen Evolution
Li Y; Yu Y; Huang Y; Nielsen RJ; Goddard WA; Li Y & Cao L
ACS Catal., 5 (1): 448.455 DOI: 10.1021/cs501635v (2015)

1089.
Arene C-H activation using Rh(I) catalysts supported by bidentate nitrogen chelates
Webster-Gardiner MS; Fu R; Fortman GC; Nielsen RJ; Gunnoe TB & Goddard WA
Catal. Sci. Technol., 5 (1): 96-100 DOI: 10.1039/C4CY00972J (2015)

1088.
Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material
Ye CC; An Q; Goddard WA; Cheng T; Liu WG; Zybina SV & Ju XH
J. Mater. Chem. A, 3 (5): 1972-1978 DOI: 10.1039/C4TA05676K (2015)

1087.
Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity
Guo D; An Q; Goddard WA; Zybin SV & Huang F
J. Phys. Chem. C, 118 (51): 30202-30208 (2014)

1086.
Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells
Jeon J; Park YC; Han SS; Goddard WA; Lee YS & Kim H
J. Phys. Chem. Lett., 5 (24): 4285-4290 (2014)

1085.
Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2, CO, and H+
Shaffer DW; Johnson SI; Rheingold AL; Ziller JW; Goddard WA; Nielsen RJ & Yang JY
Inorg. Chem., 53 (24): 13031-13041 (2014)

1084.
Nanocomposites of Tantalum-Based Pyrochlore and Indium Hydroxide Showing High and Stable Photocatalytic Activities for Overall Water Splitting and Carbon Dioxide Reduction
Hsieh MC; Wu GC; Liu WG; Goddard WA & Yang CM
Angew. Chem. Int. Ed., 53 (51): 14216-14220 (2014)

1083.
DFT Virtual Screening Identifies Rhodium-Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation
Fu R; Nielsen RJ; Goddard WA; Fortman GC & Gunnoe TB
ACS Catal., 4 (12): 4455-4465 (2014)

1082.
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
Naserifar S; Tsotsis TT; Goddard WA & Sahimi M
J. Membrane Sci., 473: 85-93 (2015)

1081.
Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility
An Q & Goddard WA
J Phys. Chem. Lett., 5 (23): 4169-4174 (2014)

1080.
Density Functional Theory Study of Pt3M Alloy Surface Segregation with Adsorbed O/OH and Pt3Os as Catalysts for Oxygen Reduction Reaction
Tsai HC; Yu TH; Sha Y; Merinov BV; Wu PW; Chen SY & Goddard, WA
J Phys. Chem. C., 118 (46): 26703-26712 (2014)

1079.
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5 '-bistetrazole-1,1 '-diolate Crystals from Quantum Mechanics
An Q; Liu WG; Goddard WA; Cheng T; Zybin SV & Xiao H
J Phys. Chem. C., 118 (46): 27175-27181 (2014)

1078.
ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell
Merinov BV; Mueller JE; van Duin, ACT; An Q & Goddard WA
J Phys. Chem. Lett., 5 (22): 4039-4043 (2014)

1077.
Long-Range C-H Bond Activation by Rh-III-Carboxylates
O'Reilly ME; Fu R; Nielsen RJ; Sabat, M; Goddard, WA & Gunnoe, TB
J. Am. Chem. Soc., 136 (42): 14690-14693 (2014)

1076.
Energetically Demanding transport in a Supramolecular Assembly
Cheng CY; McGonigal PR; Liu WG; Li H; Vermeulen NA; Ke CF; Frasconi M; Stern CL; Goddard WA & Stoddart JF
J. Am. Chem. Soc., 136 (42): 14702-14705 (2014)

1075.
Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal
Kanady JS; Lin PH; Carsch KM; Nielsen RJ; Takase MK; Goddard WA & Agapie T
J. Am. Chem. Soc., 136 (41): 14373-14376 (2014)

1074.
Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1
Kim SK & Goddard WA
J. Comput. Aided. Mol. Des., 28 (12): 1175-1190 DOI: 10.1007/s10822-014-9793-4 (2014)

1073.
The Interaction of N-glycans in Fc-gamma Receptor I Alpha Chain with Escherichia coli K1 Outer Membrane Protein A for Entry into Macrophages . Experimental and Computational Analysis
Subramanian Krishnan, Fan Liu, Ravinder Abrol; Jacqueline Hodges, William A Goddard III and Nemani V. Prasadarao
J. Biol. Chem., 289 (45): 30937-30949 DOI:10.1074/jbc.M114.599407 (2014)

1072.
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Shao Y & etc. (>30 authors)
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 113 (2): 184-215 DOI:10.1080/00268976.2014.952696 (2014)

1071.
Corrections to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion (vol 136, pg 9434, 2014)
Cheng T; Jaramillo-Botero A; Goddard WA & Sun H
J. Am. Chem. Soc., 136 (38): 13467-13467 (2014)

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
Xiao H & Goddard WA
J. Chem. Phys., 141 094701 http://dx.doi.org/10.1063/1.4893985 (2014)

1069.
Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor
Abrol R; Trzaskowski B; Goddard WA; Nesterovb A; Olave I & Irons C
A Proc. Nat. Acad. Sci. USA, 111 (36): 13040-13045 (2014)

1068.
The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li2C6O6, Using Combined Experimental and First Principle Studies
Kim H; Seo DH; Yoon G; Goddard WA; Lee YS; Yoon WS & Kang K
J. Phys. Chem. Lett., 5 (17): 3086-3092 (2014)

1067.
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
An Q; Goddard WA & Cheng T
Phys. Rev. Lett., 113 (9): Article Number: 095501 (2014)

1066.
Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer-Explosive Interface
An Q; Goddard WA; Zybin SV & Luo SN
J Phys. Chem. C., 118 (34): 19918-19928 (2014)

1065.
Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2
Lim HK; Shin H; Goddard WA; Hwang YJ; Min BY & Kim H
J. Am. Chem. Soc., 136 (32): 11355-11361 (2014)

1064.
Predicted Ligands for the Human Urotensin-II G Protein-Coupled Receptor with Some Experimental Validation
Kim SK, Goddard WA, Yi KY, Lee BH, Lim CJ & Trzaskowski B
Chemmedchem, 9 (8): 1732-1743 (2014)

1063.
The relation of mechanical properties and local structures in bulk Mg-54(Cu1-xAgx)(35)Y-11 metallic glasses: Ab initio molecular dynamics simulations
Pan H; Meng X; An Q; Wen X; Qin GW & Goddard WA
Comp. Mat. Sci., 92: 313-317 (2014)

1062.
Mechanical Bonds and Topological Effects in Radical Dimer Stabilization
Frasconi M; Kikuchi T; Cao D; Wu Y; Liu WG; Dyar SM; Barin G; Sarjeant AA; Stern CL; Carmieli R; Wang C; Wasielewski MR; Goddard WA & Stoddart JF
J. Am. Chem. Soc., 136 (31): 11011-11026 (2014)

1061.
Solid-State Characterization and Photoinduced Intramolecular Electron Transfer in a Nanoconfined Octacationic Homo[2]Catenane
Barnes JC; Frasconi M; Young RM; Khdary N; Liu WG; Dyar SM; McGonigal PR; Gibbs-Hall IC; Diercks CS; Sarjeant AA; Stern CL; Goddard WA; Wasielewski MR & Stoddart JF
J. Am. Chem. Soc., 136 (30): 10569-10572 (2014)

1060.
Deformation Induced Solid-Solid Phase Transitions in Gamma Boron
An Q; Goddard WA; Xiao H & Cheng T
Chem. Mater., 26 (14): 4289-4298 (2014)

1059.
Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion
Cheng T; Jaramillo-Botero A; Goddard WA & Sun H
J. Am. Chem. Soc., 136 (26): 9434-9442 (2014)

1058.
Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant
Fortunelli A; Goddard WA; Sha Y; Yu TH; Sementa L; Barcaro G; Andreussi, O
Angew. Chem. Int. Ed., 53 (26): 6669-6672 DOI: 10.1002/anie.201403264 (2014)

1057.
Interfacial Thermodynamics of Water and Six Other Liquid Solvents
Pascal TA & Goddard WA
J. Phys. Chem. B, 118 (22): 5943-5956 DOI: 10.1021/jp410861h (2014)

1056.
Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations
Aryanfar A; Brooks D; Merinov BV; Goddard WA; Colussi AJ; Hoffmann MR
J. Phys. Chem. Lett., 5 (10): 1721-1726 DOI: 10.1021/jz500207a (2014)

1055.
Insight into Proton Transfer in Phosphotungstic Acid Functionalized Mesoporous Silica-Based Proton Exchange Membrane Fuel Cells
Zhou Y, Yang J, Su H, Zeng J, Jiang SP & Goddard WA
J. Am. Chem. Soc., 136 (13): 4954.4964 DOI: 10.1021/ja411268q (2014)

1054.
General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide
Jaramillo-Botero A, Naserifar S & Goddard WA
J. Chem. Theory Comput., 10 (4): 1426.1439 DOI: 10.1021/ct5001044 (2014)

1053.
Mechanistic Study of the Oxidation of a Methyl Platinum(II) Complex with O2 in Water: PtIIMe-to-PtIVMe and PtIIMe-to-PtIVMe2 Reactivity
Sberegaeva AV, Liu WG, Nielsen RJ, Goddard WA & Vedernikov AN
J. Am. Chem. Soc., 136 (12): 4761.4768 DOI: 10.1021/ja501213w (2014) A

1052.
Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms
Furman D, Kosloff R, Dubnikova F, Zybin SV, Goddard WA, Rom N, Hirshberg B & Zeiri Y
J. Am. Chem. Soc., 136 (11): 4192.4200 DOI: 10.1021/ja410020f (2014)

1051.
Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals
Katz G, Zybin SV, Goddard WA, Zeiri Y & Kosloff R
J. Phys. Chem. Lett., 5 (5): 772-776 DOI: 10.1021/jz402801m (2014)

1050.
Dealloyed Pt2Os nanoparticles for enhanced oxygen reduction reaction in acidic electrolytes
Lee YJ, Hsieh YC, Tsai HC, Lu IT, Wu YH, Yu TH, Merinov BV, Goddard WA, Wu PW
Appl. Catal. B: Environ., 150-151C:636-646 DOI:10.1016/j.apcatb.2014.01.004 (2014)

1049.
Mechanism of O-2 Activation and Methanol Production by (Di(2-pyridyl)methanesulfonate)(PtMe)-Me-II(OHn)((2-n)-) Complex from Theory with Validation from Experiment
Liu WG; Sberegaeva AV; Nielsen RJ; Goddard WA & Vedernikov AN
J. Am. Chem. Soc., 136 (6): 2335-2341 (2014)

1048.
CCl Radicals As a Carbon Source for Diamond Thin Film Deposition
An Q; Cheng M; Goddard WA & Jaramillo-Botero A
J. Phys. Chem. Let., 5 (3): 481-484 (2014)

1047.
Stability of NNO and NPO Nanotube Crystals
An Q; Xiao H; Goddard WA & Meng XY
J. Phys. Chem. Let., 5 (3): 485-489 (2014)

1046.
Role of intermediate phase for stable cycling of Na7V4(P2O7)(4)PO4 in sodium ion battery
Lim SY; Kim H; Chung J; Lee JH; Kim BG; Choi JJ; Chung KY; Cho W; Kim SJ; Goddard WA; Jung Y & Choi JW
Proc. Nat. Acad. Sci. USA, 111 (2): 599-604 (2014)

1045.
Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent
Chen DZ; Jang D; Guan KM; An Q; Goddard WA & Greer JR
Nano Lett., 13 (9): 4462-4468 (2013)

1044.
SuperBiHelix method for predicting the pleiotropic ensemble of G-protein.coupled receptor conformations
Bray JK; Abrol R; Goddard WA; Trzaskowski B & Scott CE
Proc. Nat. Acad. Sci. USA, 111 (1): E72-E78 DOI: 10.1073/pnas.1321233111 (2014)

1043.
Design and validation of non-metal oxo complexes for C.H activation
Cheng MJ, Fu R & Goddard WA
Chem. Commun., 50, 1748-1750 (2014)

1042.
Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation
An Q; Goddard WA; Zybin SV; Jaramillo-Botero A & Zhou T
J. Phys. Chem. C, 117 (50): 26551-26561 (2013)

1041.
Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics
Yu TH; Hofmann T; Sha Y; Merinov BV; Myers DJ; Heske C & Goddard WA
J. Phys. Chem. C, 117 (50): 26598-26607 (2013)

1040.
Relative Unidirectional Translation in an Artificial Molecular Assembly Fueled by Light
Li H; Cheng C; McGonigal PR; Fahrenbach AC; Frasconi M; Liu WG; Zhu Z; Zhao Y; Ke C; Lei J; Young RM; Dyar SM; Co DT; Yang YW; Botros YY; Goddard WA; Wasielewski MR; Astumian RD; Stoddart JF
J. Am. Chem. Soc., 135 (49): 18609-18620 (2013)

1039.
Computationally-predicted CB1 cannabinoid receptor mutants show distinct patterns of salt-bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding
Ahn KH; Scott CE; Abrol R; Goddard WA & Kendall DA
Proteins-Structure Function and Bioinformatics, 81 (8): 1304-1317 (2013)

1038.
Precision, Damage-Free Etching by Electron-Enhanced Reactions: Results and Simulations
Gillis HP; Anz SJ; Han SP; Su J & Goddard WA
ECS Transactions, 50 (46): 33-43 (2013)

1036.
1,3-Sigmatropic fluorine migration to boron in McLafferty type of rearrangements: Observation of tetrafluorobenzyne radical cation and trifluorobenzyne cation by CID-mass spectrometry
Nair NG; Mendoza-Cortes JL; Abrol R; Goddard WA; Reddy VP
J. Organomet. Chem., 747: 133-139 DOI: 10.1016/j.jorganchem.2013.06.006 (2013)

1035.
First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations
Rom N; Hirshberg B; Zeiri Y; Furman D; Zybin SV; Goddard WA; Kosloff R
J. Phys. Chem. C, 117 (41): 21043-21054 DOI: 10.1021/jp404907b (2013)

1034.
Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the "Periana-Catalytica" System for CH4 Oxidation
Mironov OA; Bischof SM; Konnick MM; Hashiguchi BG; Ziatdinov VR; Goddard WA; Ahlquist M; Periana RA
J. Am. Chem. Soc., 135 (39): 14644-14658 DOI: 10.1021/ja404895z (2013)

1033.
Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials
Cai Y; Zhao FP; An Q; Wu HA; Goddard WA & Luo SN
J. Chem. Phys. 139: 164704 DOI: 10.1063/1.4825400 (2013)

1032.
Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic
Pascal TA; Lin ST; Goddard WA; Jung Y
A J. Phys. Chem. Lett., 3 (3): 294.298 DOI: 10.1021/jz201612y (2012)

1031.
Ex(2)Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor
Juricek M; Barnes JC; Dale EJ; Liu WG; Strutt NL; Bruns CJ; Vermeulen NA; Ghooray KC; Sarjeant AA; Stern CL; Botros YY; Goddard WA; Stoddart JF
J. Am. Chem. Soc., 135 (34): 12736-12746 DOI: 10.1021/ja4052763 (2013)

1030.
DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(24) Surface
Jeon S; Kim H; Goddard WA; Atwater HA
J. Phys. Chem. C, 116 (33): 17604-17612 DOI: 10.1021/jp3041555 (2013)

1029.
Graphene field effect transistor without an energy gap
Jang MS; Kim H; Son YW; Atwater HA & Goddard WA
Proc. Nat. Acad. Sci. USA, 110 (22): 8786-8789 DOI: 10.1073/pnas.13054161 10 (2013)

1028.
The effect of different environments on Nafion degradation: Quantum mechanics study
Yu TH; Liu WG; Sha Y; Merinov BV; Shirvanian P & Goddard WA
J. Membrane Sci., 437: 276-285 DOI: 10.1016/j.memsci.2013.02.060 (2013)

1027.
Use of G-Protein-Coupled and -Uncoupled CCR5 Receptors by CCR5 Inhibitor-Resistant and -Sensitive Human Immunodeficiency Virus Type 1 Variants
Berro R; Yasmeen A; Abrol,R; Trzaskowski B; Abi-Habib S; Grunbeck A; Lascano D; Goddard WA; Klasse PJ; Sakmar TP; Moore JP
J. Virol., 87 (12): 6569-6581 DOI: 10.1128/JVI.00099-13 (2013)

1026.
Novel Family of Chiral-Based Topological Insulators: Elemental Tellurium under Strain
Agapito LA; Kioussis N; Goddard WA & Ong NP
Phys. Rev. Lett., 110 (17) Article Number: 176401 DOI: 10.1103/PhysRevLett.110.176401 (2013)

1025.
Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions
Xiao H; An Q; Goddard WA; LiU WG & Zybin SV
Proc. Nat. Acad. Sci. USA, 110 (14): 5321-5325 DOI: 10.1073/pnas.1222890110 (2013)

1024.
Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes
Ji H; Shao YH; Goddard WA & Jung Y
J. Chem. Theory Comput., 9 (4): 1971-1976 DOI: 10.1021/ct400050d (2013)

1023.
The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n-Butane to Maleic Anhydride
Cheng MJ & Goddard WA
J. Am. Chem. Soc., 135 (12): 4600-4603 DOI: 10.1021/ja3115746 (2013)

1022.
Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping
Meng XY; Qin G; Goddard WA; Li S; Pan HJ; Wen XH; Qin YK & Zuo L
J. Phys. Chem. C, 117 (8): 3779-3784 DOI: 10.1021/jp310740h (2013)

1021.
Toward a Lithium-"Air" Battery: The Effect of CO2 on the Chemistry of a Lithium-Oxygen Cell
Lim HK; Lim HD; Park KY; Seo DH; Gwon H; Hong J; Goddard WA; Kim H; Kang K
J. Am. Chem. Soc., 135 (26): 9733-9742 DOI: 10.1021/ja4016765 (2013)

1020.
Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations
Meng XY; Xiao H; Wen XH; Goddard WA; Li S; Qin GW
Phys. Chem. Chem. Phys., 15 (24): 9531-9539 DOI: 10.1039/c3cp50330e (2013)

1019.
Conformational Ensemble View of G Protein-Coupled Receptors and the Effect of Mutations and Ligand Binding
Abrol R; Kim SK; Bray JK.; Trzaskowski B & Goddard, WA
G Protein Coupled Receptors: Structure, Series: Methods in Enzymology, Editor(s): Conn, PM, 520: 31-48 DOI: 10.1016/B978-0-12-391861-1.00002-2 (2013)

1018.
Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4
Liu WG; Wang S; Dasgupta S; Thynell ST & Goddard WA
Combust Flame, 160 (5): 970-981 DOI: 10.1016/j.combustflame.2013.01.012 (2013)

1017.
Equilibrium H-2/H-1 fractionation in organic molecules: III. Cyclic ketones and hydrocarbons
Wang Y; Sessions AL; Nielsen RJ & Goddard WA
Geochim Cosmochim Ac, 107: 82-95 DOI: 10.1016/j.gca.2013.01.001 (2013)

1016.
Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide - Polymer electrolyte for application in electrochemical devices
Merinov BV & Goddard WA
J. Membrane Sci., 431: 79-85 DOI: 10.1016/j.memsci.2012.12.010 (2013)

1015.
Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC
Naserifar S; Goddard WA; Liu L; Totsis TT & Sahimi M
J. Phys. Chem. C, 117 (7): 3320-3329 DOI: 10.1021/jp307799p (2013)

1014.
Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field
Naserifar S; Liu L; Goddard WA; Totsis TT & Sahimi M
J. Phys. Chem. C, 117 (7): 3308-3319 DOI: 10.1021/jp3078002 (2013)

1013.
Inner-Sphere Electron-Transfer Single Iodide Mechanism for Dye Regeneration in Dye-Sensitized Solar Cells
Jeon J; Goddard WA & Kim H
J. Am. Chem. Soc., 135 (7): 2431-2434 DOI: 10.1021/ja311714a (2013)

1012.
Shock response of a model structured nanofoam of Cu
Zhao FP; An Q; Li B; Wu HA; Goddard WA & Luo SN
J. Appl. Phys., 113 (6): 063516 DOI: 10.1063/1.4791758 (2013)

1011.
Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes
Mishra H; Nielsen RJ; Enami S; Hoffmann MR; Colussi AJ & Goddard WA
Intl. J. Quantum Chem., 113 (4) SI: 413-417 DOI: 10.1002/qua.24151 (2013)

1010.
A Radically Configurable Six-State Compound
Barnes JC; Fahrenbach AC; Cao D; Dyar SM; Frasconi M; Giesener MA; Benitez D; Tkatchouk E; Chernyashevskyy O; Shin WH; Li H; Sampath S; Stern CL; Sarjeant AA; Hartlieb KJ; Liu ZC; Carmieli R; Botros YY; Choi JW; Slawin AMZ; Ketterson JB; Wasielewski MR; Goddard WA & Stoddart JF
Science, 339 (6118): 429-433 DOI: 10.1126/science.1228429 (2013)

1009.
Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures
Shin H; Pascal TA; Goddard WA & Kim H
J. Phys. Chem. B, 117 (3): 916-927 DOI: 10.1021/jp310422q (2013)

1008.
Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn, Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies
Kanady JS; Mendoza-Cortes JL; Tsui E; Nielsen RJ; Goddard WA & Agapie T
J. Am. Chem. Soc., 135 (3): 1073-1082 DOI: 10.1021/ja310022p (2013)

1007.
Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations
Scott CE; Abrol R; Ahn KH; Kendall DA & Goddard WA
Protein Science, 22 (1): 101-113 DOI: 10.1002/pro.2192 (2013)

1006.
Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide
Liu Y; Zybin SV.; Guo J; van Duin ACT & Goddard WA
J. Phys. Chem. B, 116 (48): 14136-14145 DOI: 10.1021/jp308351g (2012)

1005.
The Reaction Mechanism of the Enantioselective Tsuji Allylation: Inner-Sphere and Outer-Sphere Pathways, Internal Rearrangements, and Asymmetric C-C Bond Formation
Keith JA; Behenna DC; Sherden N; Mohr JT; Ma S; Marinescu SC; Nielsen RJ; Oxgaard J; Stoltz BM & Goddard WA
J. Am. Chem. Soc., 134 (46): 19050-19060 DOI: 10.1021/ja306860n (2012)

1004.
Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation
Jaramillo-Botero A; An Q; Cheng MJ; Goddard WA; Beegle LW; Hodyss R
Phys. Rev. Lett., 109 (21): 213201 DOI: 10.1103/PhysRevLett.109.213201 (2012)

1003.
Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures
Pascal TA & Goddard WA
J Phys. Chem. B, 116 (47): 13905-13912 DOI: 10.1021/jp309693d (2012)

1002.
Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications
Hofmann T; Yu TH; Folse M; Weinhardt L; Br M; Zhang Y; Merinov B; Myers DJ; Goddard WA & Heske C
J Phys. Chem. C, 116 (45): 24016-24026 DOI: 10.1021/jp303276z (2012)

1001.
Bronsted basicity of the air-water interface
Mishra H; Enami S; Nielsen RJ; Stewart LA; Hoffmann MR; Goddard WA & Colussi AJ
Proc. Nat. Acad. Sci. USA, 109 (46): 18679-18683 DOI: 10.1073/pnas.1209307109 (2012)

1000.
Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor
Kirkpatrick A; Heo J; Abrol R & Goddard, WA
Proc. Nat. Acad. Sci. USA, 109 (49): 19988-19993 DOI: 10.1073/pnas.1218051109 (2012)

999.
Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu-Zr-Al
An Q, Samwer K, Goddard WA, Johnson WL, Jaramillo-Botero A, Garret G and Demetriou MD
J. Phys. Chem. Let., 3 (21): 3143-3148 DOI: 10.1021/jz3014425 (2012)

998.
Structure Prediction of G Protein-Coupled Receptors and Their Ensemble of Functionally Important Conformations
Abrol R, Griffith AR, Bray JK & Goddard WA
Membrane Protein Structure and Dynamics: Methods and Protocols, Methods in Molecular Biology, vol. 914, DOI 10.1007/978-1-62703-023-6_14, Springer Science+Business Media, LLC (2012)

997.
How broadly tuned olfactory receptors equally recognize their agonists. Human OR1G1 as a test case
Charlier L; Topin J; Ronin C; Kim SK; Goddard WA; Efremov R; Golebiowski J
Cellular and Molecular Life Sciences, 69 (24): 4205-4213 (2012)

996.
Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode
Sha Y; Yu TH; Merinov BV; Shirvanian P; Goddard WA
J. Phys. Chem. C, 116 (40): 21334-21342 DOI: 10.1021/jp303966u (2012)

995.
Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures
Pascal TA; Goddard WA; Maiti PK; Vaidehi N
J. Phys. Chem. B, 116 (40): 12159-12167 DOI: 10.1021/jp306473u (2012)

994.
Branched Polymeric Media: Perchlorate-Selective Resins from Hyperbranched Polyethyleneimine
Chen DP; Yu CJ; Chang CY; Wan YJ; Frechet JMJ; Goddard WA; Diallo MS
Environ. Sci. Tech., 46 (19): 10718-10726 DOI: 10.1021/es301418j (2012)

993.
A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H-2 Uptake at 298 K
Mendoza-Cortes JL; Goddard WA; Furukawa H; Yaghi OM
J. Phys. Chem. Let., 3 (18): 2671-2675 DOI: 10.1021/jz301000m (2012)

992.
Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin
Liu W; Huang X; Cheng MJ; Nielsen RJ; Goddard, WA; Groves JT
Science, 337 (6100): 1322-1325 DOI: 10.1126/science.1222327 (2012)

991.
Radically Enhanced Molecular Switches
Fahrenbach AC.; Zhu Z; Cao D; Liu WG; Li H; Dey SK; Basu S; Trabolsi A; Botros YY; Goddard WA; Stoddart JF
J. Am. Chem. Soc., 134 (39): 16275-16288 DOI: 10.1021/ja306044r (2012)

990.
Branched Polymeric Media: Boron-Chelating Resins from Hyperbranched Polyethylenimine
Mishra H; Yu C; Chen DP; Goddard WA; Dalleska NF; Hoffmann MR; Diallo MS
Environ. Sci. & Tech., 46 (16): 8998-9004 DOI: 10.1021/es301518x (2012)

989.
First-Principles Study of the Role of Interconversion Between NO2, N2O4, cis-ONO-NO2, and trans-ONO-NO2 in Chemical Processes
Liu WG; Goddard WA
J. Am. Chem. Soc., 134 (31): 12970-12978 DOI: 10.1021/ja300545e (2012)

988.
Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach
Lee SG; Pascal TA; Koh W; Brunello GF; Goddard WA; Jang SS
J. Phys. Chem. C, 116 (30): 15974-15985 DOI: 10.1021/jp301610b (2012)

987.
Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism
Yi W; Clark PM; Mason DE; Keenan MC; Hill C; Goddard WA; Peters EC; Driggers EM; Hsieh-Wilson, LC
SCIENCE 337 (6097): 975-980 DOI: 10.1126/science.1222278 (2012)

986.
3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbannide (PTC) and 6-n-Propyithiouracil (PROP)
Tan J; Abrol, R; Trzaskowski B; Goddard WA
J Chem. Inf. Model., 52 (7): 1875-1885 DOI: 10.1021/ci300133a (2012)

985.
Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks
Park SJ; Cheedrala RK; Diallo MS; Kim C; Kim IS; Goddard WA
J Nanopart. Res., 14 (7): 884 DOI: 10.1007/s11051-012-0884-7 (2012)

984.
Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells
Abrol R; Edderkaoui M, Goddard WA; Pandol SJ
Biochem. Bioph. Res. Co., 422 (4): 596-601 DOI: 10.1016/j.bbrc.2012.05.032 (2012)

983.
Conformational Preferences of trans-1,2- and cis-1,3-Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spectroscopy and Density Functional Theory Quantum Mechanical Calculations
Garza AJ; Nag M; Carroll W R; Goddard WA; Roberts JD
J. Amer. Chem. Soc., 134 (36), 14772-80 (2012)

982.
Shock Compression and Spallation of Single Crystal Tantalum
An Q; Ravelo R; Germann TC; Han WZ; Luo SN; Tonks DL; Goddard WA
Shock Compression of Condensed Matter - 2011, PTS 1 AND 2 Book Series: AIP Conference Proceedings, 1426 DOI: 10.1063/1.3686509 (2012)

981.
Anions Dramatically Enhance Proton Transfer across Water Interfaces
Mishra H; Enami S; Nielsen RJ; Hoffmann MR; Goddard WA & Colussi AJ
Proc. Natl. Acad. Sci. US, 111 (12): 124904 DOI: 10.1063/1.4729114 (2012)

980.
Anisotropic shock sensitivity for beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-lg reactive dynamics simulations
Zhou TT; Zybin SV; Liu Y; Huang FL; Goddard WA
J. Appl. Phys., 111 (12): 124904 DOI: 10.1063/1.4729114 (2012)

979.
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics
An Q; Liu Y; Zybin SV; Kim, H; Goddard, WA
J. Phys. Chem. C, 116 (18): 10198-10206 DOI: 10.1021/jp300711m (2012)

978.
Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations
Liu LC; Jaramillo-Botero A; Goddard WA, Sun, H
J. Phys. Chem. A, 116 (15): 3918-3925 DOI: 10.1021/jp210135j (2012)

977.
Genetically Encoded Photo-cross-linkers Map the Binding Site of an Allosteric Drug on a G Protein-Coupled Receptor
Grunbeck A, Huber T, Abrol R, Trzaskowski B, Goddard WA and Sakmar TP
ACS Chemical Biology (dx.doi.org/10.1021/cb300059z) (2012)

976.
DNA-Linker-Induced Surface Assembly of Ultra Dense Parallel Single Walled Carbon Nanotube Arrays
Han SP, Maune HT, Barish RD, Bockrath, M and Goddard WA
Nano Lett., 12 (3): 1129-1135 DOI: 10.1021/nl201818u (2012)

975.
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes
Jaramillo-Botero A, Nielsen R, Abrol R, Su J, Pascal TA, Mueller J and Goddard WA
Topics in Current Chemistry, 307, pp.1-42, DOI: 10.1007/128_2010_114 (2011)

974.
Electron dynamics of shocked polyethylene crystal
Theofanis PL, Jaramillo-Botero A, Goddard WA, Mattsson TR & Thompson AP
Phys. Rev. B, 85 (9): 094109 DOI: 10.1103/PhysRevB.85.094109 (2012)

973.
Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations
Sha Y, Yu TH, Merinov BV and Goddard WA
J. Phys. Chem. C, 116 (10): 6166-6173 DOI: 10.1021/jp207526u (2012)

972.
Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation
An Q, Han WZ, Luo SN, Germann TC, Tonks DL and Goddard WA
J. App. Phys., 111 (5): 053525 DOI: 10.1063/1.3692079 (2012)

971.
The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells
Jeon J, Kim HJ, Goddard WA, Pascal TA, Lee GI and Kang JK
J. Phys. Chem. Let., 3 (4): 556-559 DOI: 10.1021/jz3000036 (2012)

970.
Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates
An Q, Luo SN, Goddard WA, Han WZ, Arman B and Johnson WL
Appl. Phys. Lett., 100 (4): 041909 DOI: 10.1063/1.3675909 (2012)

969.
The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds
Cheng MJ, Bischof SM, Nielsen RJ, Goddard WA, Gunnoe TB and Periana RA
Dalton Trans., 41 (13)s: 3758-3763 DOI: 10.1039/c2dt11984f (2012)

968.
Solution-Phase Mechanistic Study and Solid-State Structure of a Tris(bipyridinium radical cation) Inclusion Complex
Fahrenbach AC, Barnes JC, Lanfranchi DA, Li H, Coskun A, Gassensmith JJ, Liu Z, Bentez D, Trabolsi A, Goddard WA, Elhabiri M and Stoddart JF
J. Am. Chem. Soc., 134 (6): 3061-3072 DOI: 10.1021/ja2089603 (2012)

967.
Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins
Abrol R, Kim SK, Bray JK, Griffith AR, Goddard WA
Methods, 55 (4): 405-414, DOI:10.1016/j.ymeth.2011.12.005 (2011)

966.
High H-2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K
Mendoza-Cortes JL; Han SS; Goddard WA
J. Phys. Chem. A, 116 (6): 1621-1631 DOI: 10.1021/jp206981d (2012

965.
Bihelix: Towards de novo structure prediction of an ensemble of G-protein coupled receptor conformations
Abrol R; Bray JK; Goddard WA
Proteins-Structure Function and Bioinformatics, 80 (2): 505-518 DOI: 10.1002/prot.23216 (2012)

964.
Chelating Base Effects in Palladium-Mediated Activation of Molecular Oxygen
Keith JM; Goddard WA
Organometallics, 31 (2): 545-552 DOI: 10.1021/om200809u (2012)

963.
Multiscale-Multiparadigm Modeling and Simulation of Nanometer Scale Systems and Processes for Nanomedical Applications
Jaramillo-Botero A; Abrol R; van Duin A; Goddard WA
Nanomedicine: A Systems Engineering Approach (Book), Chapter 7, pp 245-300 (2008) Editor: Mingjun Zhang, Ning Xi Publisher: Pan Stanford Publishing

962.
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)
Kim HJ; Choi JM and Goddard WA
J. Phys. Chem. Lett., 3 360-363 (2012)

961.
Nonadiabatic study of dynamic electronic effects during brittle fracture of silicon
Theofanis PL; Jaramillo-Botero A; Goddard WA; Xiao H
Phys. Rev. B, 108 (4): 045501 (2012)

960.
Deformation and spallation of shocked Cu bicrystals with Sigma 3 coherent and symmetric incoherent twin boundaries
Han W. Z.; An Q.; Luo S. N.; Germann, TC; Tonks, DL; Goddard, WA
Phys. Rev. B, 85 (2): 024107 DOI: 10.1103/PhysRevB.85.024107 (2012)

959.
Shock-induced consolidation and spallation of Cu nanopowders
Huang L.; Han W. Z.; An Q.; Goddard W. A.; Luo S. N.
J. App. Phys., 111 (1): 013508 DOI: 10.1063/1.3675174 (2012)

958.
Experimental Study of Surfactant Retention on Kaolinite Clay
Wu Y.; Iglauer S.; Shuler P.; Tang Y.; Goddard WA
Tenside Surfactants Detergents, 48 (5): 346-358 (2011)

957.
Phosphine-Catalyzed Annulations of Azomethine Imines: Allene-Dependent [3+2], [3+3], [4+3], and [3+2+3] Pathways
Na, RS; Jing, CF, Xu, QH; Jiang, H; Wu, X; Shi, JY; Zhong, JC; Wang, M; Benitez, D; Tkatchouk, E ; Goddard, WA; Guo, HC; Kwon, OY
J. Amer. Chem. Soc., 133 (34): 13337-13348 DOI: 10.1021/ja200231v (2011)

956.
Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations
Yu, TH; Sha, Y; Liu, WG; Merinov, BV; Shirvanian, P; Goddard, WA
J. Amer. Chem. Soc., 133 (49): 19857-19863 DOI: 10.1021/ja2074642 (2011)

955.
Structure-Based Prediction of Subtype Selectivity of Histamine H(3) Receptor Selective Antagonists in Clinical Trials
Kim Soo-Kyung; Fristrup Peter; Abrol Ravinder; Goddard WA
J. Chem. Info. Modeling, 51 (12): 3262-3274 DOI: 10.1021/ci200435b (2011)

954.
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
Fahrenbach, AC; Barnes, JC; Li, H; Benitez, D; Basuray, AN; Fang, L; Sue, CH; Barin, G; Dey, SK; Goddard, WA; Stoddart, JF
Proc. Natl. Acad. Sci. USA, 108 (51): 20416-20421 DOI: 10.1073/pnas.1109795108 (2011)

953.
Iridium complexes bearing a PNP ligand, favoring facile C(sp(3))-H bond cleavage
Lokare KS; Nielsen RJ; Yousufuddin M; Goddard WA & Periana RA
Dalton T., 40 (36): 9094-9097 DOI: 10.1039/c1dt10577a (2011)

952.
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
Zhang IY, Xu X, Jung YS, Goddard WA
Proc. Nat. Acad. Sci. USA, 108 (50): 19896.19900 (2011)

951.
Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials
An Q; Zybin SV; Goddard WA; Jaramillo-Botero, A; Blanco, M & Luo, SN
Phys. Rev. B, 84 (22): Article Number 220101 DOI: 10.1103/PhysRevB.84.220101 (2011)

950.
The predicted crystal structure of Li(4)C(6)O(6), an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods
Seo DH; Kim H; Kim H; Goddard WA & Kang K
Energy & Environ. Science, 4 (12): 4938-4941 DOI: 10.1039/c1ee02410h (2011)

949.
Design of Covalent Organic Frameworks for Methane Storage
Mendoza-Cortes JL; Pascal TA; Goddard WA
J. Phys. Chem. A, 115 (47): 13852-13857 DOI: 10.1021/jp209541e (2011)

948.
ReaxFF-/g: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
Liu LC; Liu Y; Zybin SV; Sun H; Goddard WA
J. Phys. Chem. A, 115 (40): 11016-11022 DOI: 10.1021/jp201599t (2011)

947.
Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations
He Y; Shao Q; Tsao H-K; Chen SF; Goddard WA; Jiang SY
J. Phys. Chem. B, 115 (40): 11575-11580 DOI: 10.1021/jp204682x 2011)

946.
Synthesis and Characterization of the kappa(2)-acac-O,O Complex Os(IV)(acac)(2)PhCl and Study of CH Activation with Benzene
Young KJH; Mironov OA; Nielsen RJ; Cheng MJ; Stewart T; Goddard WA; Periana RA
Organometallics, 30 (19): 5088-5094 DOI: 10.1021/om1010512 (2011)

945.
Understanding beta-Hydride Eliminations from Heteroatom Functional Groups
Theofanis PL; Goddard WA
Organometallics, 30 (18): 4941-4948 DOI: 10.1021/om200542w (2011)

944.
Origin of the Pseudogap in High-Temperature Cuprate Superconductors
Tahir-Kheli J; Goddard WA
J. Phys. Chem. Lett. 2 (18): 2326-2330 DOI: 10.1021/jz200916t (2011)

943.
Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes
Tkatchouk E; Mankad NP; Benitez D; Goddard, WA; Toste, FD
J. Amer. Chem. Soc., 133 (36): 14293-14300 DOI: 10.1021/ja2012627 (2011)

942.
Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems
Jarvi TT.; van Duin ACT; Nordlund K; Goddard WA
J. Phys. Chem. A, 115 (37): 10315-10322 DOI: 10.1021/jp201496x (2011)

A

941.
Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
Rom N; Zybin SV; van Duin ACT; Goddard WA, Zeiri Y, Katz G, Kosloff R
J. Phys. Chem. A, 115 (36): 10181-10202 DOI: 10.1021/jp202059v (2011)

940.
High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations
Kim H; Su JT; Goddard WA
Proc. Natl. Acad. Sci. USA, 108 (37): 15101-15105 DOI: 10.1073/pnas.1110322108 (2011)

939.
Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies (vol 11, pg 3165, 2001)
Nair, N; Kudo, W; Smith, MA; Abrol, R; Goddard, WA; Reddy, VP
Bioorganic & Medicinal Chemistry Letters, 21 (18): 5649-5649 DOI:10.1016/j.bmcl.2011.07.014 (2011)

938.
Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations
Pascal Tod A.; He Yi; Jiang Shaoyi; Goddard, WA
J. Phys. Chem. Let., 2 (14): 1757-1760 DOI: 10.1021/jz200760n (2011)

937.
Entropy and the driving force for the filling of carbon nanotubes with water
Pascal, TA; Goddard, WA; Jung, Y
Proc. Nat. Acad. Sci. USA, 108 (29): 11794-11798 DOI: 10.1073/pnas.1108073108 (2011)

936.
Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization?
Landge SM; Tkatchouk E; Benitez D; Lanfranchi, DA; Elhabiri, M; Goddard, WA; Aprahamian, I
J. Amer. Chem. Soc., 133 (25): 9812-9823 DOI: 10.1021/ja200699v (2011)

935.
G Protein-Coupled Receptors: Conformational 'Gatekeepers' of Transmembrane Signal Transduction and Diversification
Abrol, R & Goddard, WA
Extracellular and Intracellular Signalling, Eds. Adams JD and Parker KK, pp.188-229, Publisher: Royal Society of Chemistry, Cambridge (2011)

934.
Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts
Goddard, WA; Liu, LC; Mueller, JE; Pudar, S; Nielsen, RJ
Topics in Catalysis, 54 (10-12): 659-668 (2011)

933.
Surface and Electronic Properties of Hydrogen Terminated Si [001] Nanowires
Matsuda, Y; Tahir-Kheli, J; Goddard, WA
J. Phys. Chem. C, 115 (25): 12586-12591 (2011)

932.
An Inexpensive, Widely Available Material for 4 wt % Reversible Hydrogen Storage Near Room Temperature
Pascal, TA; Boxe, C; Goddard WA
J. Phys. Chem. Let., 2 (12): 1417-1420 (2011)

931.
Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches
Rogers, CJ; Clark, PM; Tully, SE; Abrol, R; Garcia, KC; Goddard, WA; Hsieh-Wilson, LC
Proc. Natl. Acad. Sci. USA, 108 (24): 9747-9752 (2011)

930.
Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure
An, Q; Garrett, G; Samwer, K; Liu, Y, Zybin, SV; Luo, SN; Demetriou, MD; Johnson, WL; Goddard, WA
J. Phys. Chem. Let., 2 (11): 1320-1323 (2011)

929.
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model
Huang, SN; Pascal, TA; Goddard, WA; Maiti, P; Lin, ST
J. Chem. Theo. Comp., 7 (6): 1893-1901 (2011)

928.
Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies
Nair, N; Kudo, W; Smith, MA; Abrol, R; Goddard, WA; Reddy, VP
Bioorganic & Medicinal Chemistry Letters, 21 3957.3961 (2011)

927.
Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics
Han, SP; van Duin, ACT; Goddard, WA; Strachan, A
J. Phys. Chem. B, 115 (20): 6534-6540 (2011)

926.
Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics
Liu, LC; Bai, C; Sun, H; Goddard, WA
J. Phys. Chem. A, 115 (19): 4941-4950 (2011)

925.
First Principles Study of the Ignition Mechanism for Hypergolic Bipropellants: N,N,N ',N '-Tetramethylethylenediamine (TMEDA) and N,N,N ',N '-Tetramethylmethylenediamine (TMMDA) with Nitric Acid
Liu, WG; Dasgupta, S; Zybin, SV; Goddard, WA
J. Phys. Chem. A, 115 (20): 5221-5229 (2011)

924.
Interactions of Poly(amidoamine) Dendrimers with Human Serum Albumin: Binding Constants and Mechanisms
Giri, J; Diallo, MS; Simpson, AJ; Liu, Y; Goddard, WA; Kumar, R; Woods, GC
ACS NANO, 5 (5): 3456-3468 (2011)

923.
Predicted structures of agonist and antagonist bound complexes of adenosine A(3) receptor
Kim, SK; Riley, L; Abrol, R; Jacobson, KA; Goddard, WA
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 79 (6): 1878-1897 (2011)

922.
Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2 '-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange
Young, KJH; Lokare, KS; Leung, CH; Cheng, MJ; Nielsen, R; Petasis, NA; Goddard, WA; Periana, RA
J. Mol. Cat. A-Chem., 339 (1-2): 17-23 (2011)

921.
The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory
Cheng, MJ; Nielsen, RJ; Tahir-Kheli, J; Goddard, WA
Phys. Chem. Chem. Phys., 13 (20): 9831-9838 (2011)

920.
Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines
Gonzalez, AZ; Benitez, D; Tkatchouk, E; Goddard WA; Toste FD
J. Am. Chem. Soc., 133 (14): 5500-5507 (2011)

919.
Alkyl Polyglycoside/1-Naphthol Formulations: A Case Study of Surfactant Enhanced Oil Recovery
Iglauer, S; Wu, Y; Shuler, P; Tang, YC; Goddard, WA
Tenside Surfactants Detergents, 48 (2): 121-126 (2011)

918.
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface
Raymand, D; van Duin, ACT; Goddard, WA; Hermansson, K; Spngberg, D
J. Phys. Chem. C, 115 (17): 8573-8579 (2011)

917.
Functionalization of Rhenium Aryl Bonds by O-Atom Transfer
Bischof, SM; Cheng, MJ; Nielsen, RJ; Gunnoe TB; Goddard, WA; Periana, RA
Organometallics, 30 (8): 2079-2082 (2011)

916.
An Unusual Hydrogen Migration/C-H Activation Reaction with Group 3 Metals
Williams, BN; Benitez, D; Miller, KL; Tkatchouk, E; Goddard, WA; Diaconescu, PL
J. Am. Chem. Soc., 133 (13): 4680-4683 (2011)

915.
Thermodynamics of d-dimensional hard sphere fluids confined to micropores
Kim H, Goddard WA, Han KH, Kim C, Lee EK, Talkner P, Hnggi P
J. Chem. Phys., 134 (11): Art. No. 114502 (2011)

914.
Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts
Sha Y, Yu TH, Merinov BV, Shirvanian P, Goddard WA
J. Phys. Chem. Let., 2 (6): 572-576 (2011)

913.
Electronic Structures of Group 9 Metallocorroles with Axial Ammines
Dong, SS; Nielsen, RJ; Palmer, JH; Gray, HB; Gross, Z; Dasgupta S; Goddard WA
Inorg. Chem., 50 (3): 764-770 (2011)

912.
Electronic-Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations
Huang, MY; Pascal, TA; Kim, H; Goddard, WA; Greer, J
Nano Letters, 11 (3): 1241-1246 (2011)

911.
Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors
Kim, SK; Li, YY; Abrol, R; Heo, J; Goddard, WA
J. Chem. Inf. Model., 51 (2): 420-433 (2011)

910.
Donor-Acceptor Oligorotaxanes Made to Order
Basu, S; Coskun, A; Friedman, DC; Olson, MA; Bentez, D; Tkatchouk, E; Barin, G; Yang, J; Fahrenbach, AC; Goddard, WA; Stoddart,JF
Chem-Eur J., 17 (7): 2107-2119 (2011)

909.
Improved H-2 Storage in Zeolitic Imidazolate Frameworks Using Lit, Na+, and K+ Dopants, with an Emphasis on Delivery H-2 Uptake
Han, SS; Choi, SH; Goddard, WA
J. Phys. Chem. C, 115 (8): 3507-3512 (2011)

908.
Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism
Kim, H; Jang, SS; Kiehl, RA; Goddard, WA
J. Phys. Chem. C, 115 (9): 3722-3730 (2011)

907.
Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading
Arman, B; An, Q; Luo, SN; Desai, TG; Tonks, DL; a..n, T; Goddard, WA
J. Appl. Phys., 109 (1): Art. No. 013503 (2011)

906.
Composition Dependence of Glass Forming Propensity in Al-Ni Alloys
Zhang, GY; An, Q; Goddard, WA
J. Phys. Chem. C, 115 (5): 2320-2331 (2011)

905.
Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center
Golisz, SR; Gunnoe, TB; Goddard, WA; Groves, JT; Periana, RA
Catal. Lett., 141 (2): 213-221 (2011)

904.
Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines
Iglauer, S; Wu, YF; Shuler, P; Tang, YC; Goddard, WA
J. Petrol. Sci. Eng., 75 (3-4): 304-311 (2011)

903.
Accurate Band Gaps for Semiconductors from Density Functional Theory
Xiao, H; Tahir-Kheli, J; Goddard, WA
J. Phys. Chem. Let., 2 (3): 212-217 (2011)

902.
Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands
Liu, XAY; Lokare, KS; Ganesh, SK; Gonzales, J; Oxgaard, J; Goddard, WA; Periana, RA
Dalton T., 40 (1): 301-304 (2011)

901.
Ligand Lone-Pair Influence on Hydrocarbon C-H Activation A Computational Perspective
Ess, DH; Gunnoe, TB; Cundari, TR; Goddard, WA; Periana, RA
Organometallics, 29 (24): 6801-6815 (2010)

900.
Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
Rahaman, O; van Duin, ACT; Goddard, WA; Doren, DJ
J. Phys. Chem. B, 115 (2): 249-261 (2011)

899.
Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes
Bhalla G, Bischof SM, Ganesh SK, Liu XY, Jones CJ, Borzenko A, Tenn WJ, Ess DH, Hashiguchi BG, Lokare KS, Leung CH, Oxgaard J, Goddard WA, Periana RA
Green Chem., 13 (1): 69-81 (2011)

898.
Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments
Jaramillo-Botero, A; Su, J; Qi, A; Goddard, WA
J. Comp. Chem., 32 (3): 497-512 (2011)

897.
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
Pascal, TA; Lin, ST; Goddard, WA
Phys. Chem. Chem. Phys., 13 (1): 169-181 (2011)

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
Ess, DH; Goddard, WA; Periana, RA
Organometallics, 29 (23): 6459-6472 (2010)

895.
Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells IDENTIFICATION OF CRITICAL MUTATIONS THAT PREVENT E. COLI MENINGITIS
Pascal, TA; Abrol, R; Mittal, R; Wang Y; Prasadarao NV; Goddard, WA
J. Bio. Chem., 285 (48): 37753-37761 (2010)

894.
Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)
Mueller, JE; van Duin, ACT; Goddard, WA
J. Phys. Chem. C, 114 (47): 20028-20041 (2010)

893.
ReaxFF Monte Carlo reactive dynamics Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst
Goddard, WA; Mueller, JE; Chenoweth, K; van Duin, ACT
Catalysis Today, 157 (1-4): 71-76 (2010)

892.
Alkyl Polyglycoside-Sorbitan Ester Formulations for Improved Oil Recovery
Wu, Y; Iglauer, S; Shuler, P; Tang Y, Goddard WA
Tenside Surfactants Detergents, 47 (5): 280-287 (2010)

891.
A Molecular-Rotor Device for Nonvolatile High-Density Memory Applications
Xue, M; Kabehie, S; Stieg, AZ; Tkatchouk E, Benitez D, Goddard WA, Zink JI, Wang KL
IEEE Electron Device Letters, 31 (9): 1047-1049 (2010)

890.
Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells
Shin, YS; Ahmad, H; Shi, QH; Shi QH; Kim H; Pascal TA; Fan R; Goddard WA and Heath JR
CHEMPHYSCHEM, 11 (14): 3063-3069 (2010)

889.
ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems
van Duin ACT, Merinov BV, Han SS, Dorso CO, Goddard WA
J. Phys. Chem. A, 112 (45): 11414-11422 2008)

888.
Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics
Merinov B; Goddard WA
J. Chem. Phys., 130 (19): 194707 (2009)

887.
Mechanistic Study of Gold(I)-Catalyzed Intermolecular Hydroamination of Allenes
Wang, ZJ; Benitez, D; Tkatchouk, E; Goddard WA & Toste FD
J. Am. Chem. Soc., 132 (37): 13064-13071 (2010)

886.
Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes
Powers, DC; Benitez, D; Tkatchouk, E; Goddard WA & Ritter T
J. Am. Chem. Soc., 132 (40): 14092-14103 (2010)

885.
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite
Pascal, TA; Karasawa, N; Goddard, WA
J. Chem. Phys., 133 (13): Art. No. 134114 (2010)

884.
Contact Resistance for "End-Contacted" Metal-Graphene and Metal-Nanotube Interfaces from Quantum Mechanics
Matsuda, Y; Deng, WQ; Goddard, WA
J. Phys. Chem. C, 114 (41): 17845-17850 (2010)

883.
Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment
Mendoza-Cortes, JL; Han, SS; Furukawa, H; Yaghi OM & Goddard WA
J. Phys. Chem. A, 114 (40): 10824-10833 (2010)

882.
Definitive Band Gaps for Single-Wall Carbon Nanotubes
Matsuda, Y; Tahir-Kheli, J; Goddard, WA
J. Phys. Chem. Lett., 1 (19): 2946-2950 (2010)

881.
Prediction of the Three-Dimensional Structure for the Rat Urotensin II Receptor, and Comparison of the Antagonist Binding Sites and Binding Selectivity between Human and Rat Receptors from Atomistic Simulations
Kim, SK; Li, YY; Park, C; Abrol R & Goddard WA
Chemmedchem, 5 (9): 1594-1608 (2010)

880.
Highly stable tetrathiafulvalene radical dimers in [3]catenanes
Spruell, JM; Coskun, A; Friedman, DC; Forgan RS, Sarjeant AA, Trabolsi A, Fahrenbach AC, Barin G, Paxton WF, Dey SK, Olson MA, Benitez D, Tkatchouk E, Colvin MT, Carmielli R, Caldwell ST, Rosair GM, Hewage SG, Duclairoir F, Seymour JL, Slawin AMZ, Goddard WA, Wasielewski MR, Cooke G & Stoddart JF
Nature Chemistry, 2 (10): 870-879 (2010)

879.
Acceleration of Nucleophilic CH Activation by Strongly Basic Solvents
Hashiguchi, BG; Young, KJH; Yousufuddin, M; Goddard WA & Periana RA
J. Am. Chem. Soc., 132 (36): 12542-12545 (2010)

878.
Ultra-elastic and inelastic impact of Cu nanoparticles
Han, LB; An, Q; Luo, SN & Goddard WA
Materials Letters, 64 (20): 2230-2232 (2010)

877.
Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations
Pudar, S; Oxgaard, J; Goddard, WA
J. Phys. Chem. C, 114 (37): 15678-15694 (2010)

876.
First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals
Liu, Y; Goddard, WA
J. Phys. Chem. Lett., 1 (17): 2550-2555 (2010)

875.
Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
van Duin, ACT; Bryantsev, VS; Diallo, MS; Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K
J. Phys. Chem. A, 114 (35): 9507-9514 (2010)

874.
Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes
LaLonde, RL; Brenzovich, WE; Benitez, D; Tkatchouk E, Kelley K, Goddard WA and Toste FD
Chemical Science, 1 (2): 226-233 (2010)

873.
Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane
Wang, C; Olson, MA; Fang, L; Benitez D, Tkatchouk E, Basu S, Basuray AN, Zhang DQ, Zhu DB, Goddard WA and Stoddart JF
Proc. Nat. Acad. Sci. USA 107 (32): 13991-13996 (2010)

872.
Time dependent behavior of a localized electron at a heterojunction boundary of graphene
Jang, MS; Kim, H; Atwater, HA and Goddard WA
Appl. Phys. Lett., 97 (4): Art. No. 043504 (2010)

871.
Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: C-C Bond Formation through Bimolecular Reductive Elimination
Brenzovich, WE; Benitez, D; Lackner, AD; Shunatona HP; Tkatchouk E; Goddard WA and Toste FD
Angewandte Chemie Internatioal Edition, 49 (32): 5519-5522 (2010)

870.
Branched Alkyl Alcohol Propoxylated Sulfate Surfactants for Improved Oil Recovery
Wu, Y; Iglauer, S; Shuler, P; Tang YC and Goddard WA
Tenside Surfactants Detergents, 47 (3): 152-161 (2010)

869.
Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry
Kim, HI; Kim, H; Shin, YS; Beegle, LW; Goddard, WA; Heath, JR; Kanik I and Beauchamp, JL
J. Phys. Chem. B, 114 (29): 9496-9503 (2010)

868.
Zeolitic Imidazolate Frameworks as H-2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
Han, SS; Choi, SH; Goddard, WA
J. Phys. Chem. C, 114 (27): 12039-12047 (2010)

867.
Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics
Yu, TH; Sha, Y; Merinov, BV and Goddard, WA
J. Phys. Chem. C, 114 (26): 11527-11533 (2010)

866.
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations
Lin, ST; Maiti, PK; Goddard, WA
J. Phys. Chem. B, 114 (24): 8191-8198 (2010)

865.
First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies
Jaramillo-Botero, A; Blanco, M; Li, YY; McGuinness, G and Goddard WA
J. Comp. Theo. Nanosci., 7 (7): 1238-1256 Sp. Iss. SI (2010)

864.
Water adsorption on stepped ZnO surfaces from MD simulation
Raymand D, van Duin ACT, Spangberg D, Goddard WA, Hermansson K
Surface Science, 604 (9-10): 741-752 (2010)

863.
Carbon-Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes
Cheng MJ, Nielsen RJ, Ahlquist M and Goddard WA
Organometallics, 29 (9): 2026-2033 (2010)

862.
Generalized valence bond wave functions in quantum Monte Carlo
Anderson, AG and Goddard WA
J. Chem. Phys., 132 (16) Article Number: 164110 (2010)

861.
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction
Sha Y, Yu TH, Liu Y, Merinov BV and Goddard WA
J. Phys. Chem. C, 1 (5): 856-861 (2010)

860.
Universal Properties of Cuprate Superconductors: T-c Phase Diagram, Room-Temperature Thermopower, Neutron Spin Resonance, and STM Incommensurability Explained in Terms of Chiral Plaquette Pairing
Tahir-Kheli J and Goddard WA
J. Phys. Chem. Lett., 1 (8): 1290-1295 (2010)

859.
Analysis of the Influence of Alkyl Polyglycoside Surfactant and Cosolvent Structure on Interfacial Tension in Aqueous Formulations versus n-Octane
Iglauer S, Wu YF, Shuler P, Tang YC and Goddard WA
Tenside Surfactants Detergents, 47 (2): 87-97 (2010)

858.
Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure
Goddard WA, Kim SK, Li YY, Trzaskowski B, Griffith AR and Abrol R
J Struct Biol., 170 (1): 10-20 (2010)

857.
New surfactant classes for enhanced oil recovery and their tertiary oil recovery potential
Iglauer S, Wu YF, Shuler P, Tang YC and Goddard WA
Journal of Petroleum Science and Engineering, 71 (1-2): 23-29 (2010)

856.
Mechanism of C-F Reductive Elimination from Palladium(IV) Fluorides (vol 132, pg 3793, 2010)
Furuya T, Benitez D, Tkatchouk E, Strom AE, Tang P, Goddard WA and Ritter T
J Am Chem Soc., 132 (16): 5922-5922 (2010)

855.
Mechanism of C-F Reductive Elimination from Palladium(IV) Fluorides
Furuya T, Benitez D, Tkatchouk E, Strom AE, Tang P, Goddard WA and Ritter T
J Am Chem Soc., 132 (11):3793-3807 (2010)

854.
Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
Mueller JE, van Duin ACT and Goddard WA
J. Phys. Chem. C, 114 (12): 5675-5685 (2010)

853.
Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations
Han SS, Yu TH, Merinov BV, van Duin ACT, Yazami R and Goddard WA
Chemistry of Materials 22 (6): 2142-2154 (2010)

852.
Nanoimmiscibility: Selective Absorption of Liquid Methanol-Water Mixtures in Carbon Nanotubes
Liu Y, Consta S and Goddard WA
Journal of Nanoscience and Nanotechnology, 10 (6): 3834-3843 (2010)

851.
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
Mueller JE, van Duin ACT and Goddard WA
J. Phys. Chem. C, 114 (11): 4939-4949 (2010)

850.
Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling
Martin JM, Bouchet MIDB, Matta C, Zhang Q, Goddard WA, Okuda S and Sagawa T
J. Phys. Chem. A, 114 (11): 5003-5011 (2010)

849.
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
Rahaman O, van Duin ACT, Bryantsev VS, Mueller JE, Solares SD, Goddard WA and Doren DJ
J. Phys. Chem. A, 114 (10): 3556-3568 (2010)

848.
Stoddart-Heath [2]Rotaxane Molecular Switch Made Simple: A Density Functional Theory Study on Model Junction Devices
Jang YH and Goddard WA
J. Phys. Chem. C 114 (10): 4611-4616 (2010)

847.
Oxidation of Thiol Anchor Groups in Molecular Junction Devices: A Density Functional Theory Study
Jang YH and Goddard WA
J. Phys. Chem. C 114 (10): 4646-4651 (2010)

846.
Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes
Miller KL, Williams BN, Benitez D, Carver CT, Ogilby KR, Tkatchouk E, Goddard WA and Diaconescu PL
J Am. Chem Soc., 132 (1):342-355 (2010)

845.
Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System
Kim HI, Kim HJ, Shin YS, Beegle LW, Jang SS, Neidholdt EL, Goddard WA, Heath JR, Kanik I and Beauchamp JL
J. Am. Chem. Soc., 132 (7): 2254.2263 (2010)

844.
Computational Modeling of Structure-Function of G Protein-Coupled Receptors with Applications for Drug Design
Li YY, Hou TJ and Goddard WA
Curr. Med. Chem. 17 (12): 1167-1180 (2010)

843.
Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach
Ojwang, J. G. O., S. Chaudhuri, van Duin, ACT, Chabal YJ, Veyan JF, van Santen R, Kramer GJ and Goddard WA
J. Chem. Phys., 132 (8): 084509 (2010)

842.
Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers
Sanz-Navarro, C. F., P. O. Astrand, Rnning, M, van Duin, ACT and Goddard WA
J. Phys. Chem. C, 114 (8): 3522-3530 (2010)

841.
Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
Zybin, S. V., Goddard WA, Xu P, van Duin ACT and Thompson AP
Appl. Phys. Lett., 96 (8): 081918 (2010)

840.
Benzene C-H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study
Bischof, SM; Ess, DH; Meier, SK; Oxgaard J; Nielsen RJ; Bhalla G; Goddard WA and Periana RA
Organometallics, 29 (4): 742-756 (2010)

839.
Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates
Maune, HT; Han, SP; Barish, RD; Bockrath M; Goddard WA; Rothemund PWK and Winfree E
Nature Nanotechnology, 5 (1): 61-66 (2010)

838.
Equilibrium H-2/H-1 fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers
Wang, Y; Sessions, AL; Nielsen, RJ and Goddard WA
Geochim. Cosmochim. Ac. 73 (23): 7076-7086 (2009)

837.
Equilibrium H-2/H-1 fractionations in organic molecules: I. Experimental calibration of ab initio calculations
Wang, Y; Sessions, AL; Nielsen, RJ and Goddard WA
Geochim. Cosmochim. Ac. 73 (23): 7060-7075 (2009)

836.
The dynamics of highly excited electronic systems: Applications of the electron force field
Su, JT; Goddard, WA
J. Chem. Phys. 131 (24): 244501 (2009)

835.
Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family
Ohno, I; Eibl, G; Odinokova, I; Edderkaoui, M; Damoiseaux, RD; Yazbec, M; Abrol, R; Goddard, WA; Yokosuka, O; Pandol, SJ and Gukovskaya AS
AM J PHYSIOL-GASTR L 298 (1): G63-G73 (2010)

834.
Radically enhanced molecular recognition
Trabolsi, A; Khashab, N; Fahrenbach, AC; Friedman, DC; Colvin, MT; Coti, KK; Benitez, D; Tkatchouk, E; Olsen, JC; Belowich, ME; Carmielli, R; Khatib, HA; Goddard, WA; Wasielewski, MR and Stoddart, JF
Nature Chemistry 2 (1): 42-49 (2010)

833.
Mechanically bonded macromolecules
Fang, L; Olson, MA; Benitez, D; Tkatchouk, E; Goddard, WA and Stoddart, JF
Chem. Soc. Rev. 39 (1): 17-29 (2009)

832.
Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures
Salmon, E; van Duin, ACT; Lorant, F; Marquaire, PM and Goddard, WA
Org. Geochem. 40 (12): 1195-1209 (2009)

831.
Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey
Chenoweth, K; Chenoweth, D and Goddard, WA
Org. Biomol. Chem. 7 (24): 5255-5258 (2009)

830.
Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts
Ahlquist, M; Nielsen, RJ; Periana, RA and Goddard, WA
J. Am. Chem. Soc. 131 (47): 17110-17115 (2009)

829.
Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements
Guo, WF; Mosenfelder, JL; Goddard, WA and John Eiler
Geochim. Cosmochim. Ac. 73 (24): 7203-7225 (2009)

828.
Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface
Mueller, JE; van Duin, ACT and Goddard, WA
J. Phys. Chem. C, 113 (47): 20290-20306 (2009)

827.
On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions
Benitez, D; Tkatchouk, E; Gonzalez, AZ; Goddard WA, Toste FD
Organic Letters, 11 (21): 4798-4801 (2009)

826.
Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry
Kim HI, Kim H, Pang ES, Ryu EK, Beegle LW, Loo JA, Goddard WA, Kanik I
Anal. Chem., 81 (20): 8289-8297 (2009)

825.
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulation
Zhang, LZ; Zybin, SV; van Duin, ACT; Dasgupta S, Goddard WA, Kober EM
J. Phys. Chem. A, 113 (40): 10619-10640 (2009)

824.
Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis
Wang, S; Amornwittawat, N; Juwita, V; Kao Y, Duman JG, Pascal TA, Goddard WA, Wen X
Biochemistry, 48 (40): 9696-9703 (2009)

823.
The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst
Chenoweth, K; van Duin, ACT; Goddard, WA
Angew. Chem. Intl. Ed. Engl., 48 (41): 7630-7634 (2009)

822.
Heterolytic Benzene C-H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen-Deuterium Exchange, and Density Functional Study
Meier, SK; Young, KJH; Ess, DH; Tenn WJ, Oxgaard J, Goddard WA, Periana RA
Organometallics, 28 (18): 5293-5304 (2009)

821.
Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins with azidonorleucine in vivo
Tanrikulu, IC; Schmitt, E; Mechulam, Y; Goddard WA, Tirrell DA
Proc. Nat. Acad. Sci., 106 (36): 15285-15290 (2009)

820.
Room temperature negative differential resistance of a monolayer molecular rotor device
Xue, M; Kabehie, S; Stieg, AZ; Tkatchouk E, Benitez D, Stephenson RM, Goddard WA, Zink JI, Wang KL
Appl. Phys. Let., 95 (9): Art. No. 093503 (2009)

819.
A Push-Button Molecular Switch
Spruell, JM; Paxton, WF; Olsen, JC; Benitez, D; Tkatchouk, E; Stern CL, Trabolsi A, Friedman DC, Goddard WA , Stoddart JF
J. Am. Chem. Soc. 31 (32): 11571-11580 (2009)

818.
Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation
Ess, DH; Nielsen, RJ; Goddard, WA; Periana RA
J. Am. Chem. Soc. 131 (33): 11686- (2009)

817.
A bonding model for gold(I) carbene complexes
Benitez, D; Shapiro, ND; Tkatchouk, E; Wang YM, Goddard WA, Toste FD
Nature Chemistry 1 (6): 482-486 (2009)

816.
A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory
Liu, Y; Goddard, WA
MATERIALS TRANSACTIONS, 50 (7): 1664-1670 Sp. Iss. SI (2009)

815.
Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
Bryantsev, VS; Diallo, MS; Goddard, WA
J. Phys. Chem. A, 113 (34): 9559-9567 (2009)

814.
Reaction of Group III Biheterocyclic Complexes
Carver, CT; Benitez, D; Miller, KL; Williams, BN; Tkatchouk, E; Goddard, WA; Diaconescu, PL
J. Am. Chem. Soc., 131 (29): 10269-10278 (2009)

813.
Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
Zhang, LZ; van Duin, ACT; Zybin, SV; Goddard, WA
J. Phys. Chem. B, 113 (31): 10770-10778 (2009)

812.
Parametrization of a reactive force field for aluminum hydride
Ojwang, JGO; van Santen, RA; Kramer, GJ; van Duin, ACT; Goddard, WA
J. Chem. Phys. 131 (4): Art. No. 044501 (2009)

811.
Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes
Sajoto, T; Djurovich, PI; Tamayo, AB; Oxgaard, J; Goddard, WA; Thompson, ME
J. Am. Chem. Soc., 131 (28): 9813-9822 (2009)

810.
First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors Wen, SH; Li, A; Song, JL; Deng, WQ; Han, KL; Goddard, WA
J. Phys. Chem. B, 113 (26): 8813-8819 (2009)

809.
Partitioning of Poly(amidoamine) Dendrimers between n-Octanol and Water
Giri, J; Diallo, MS; Goddard, WA; Dalleska, NF; Fang, XD; Tang, YC
Environ. Sci. & Tech., 43 (13): 5123-5129 (2009)

808.
Prediction of the Size Distributions of Methanol-Ethanol Clusters Detected in VUV Laser/Time-of-Flight Mass Spectrometry
Liu, Y; Consta, S; Shi, YJ; Lipson, RH; Goddard, WA
J. Phys. Chem. A, 113 (25): 6865-6875 (2009)

807.
Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field
Jiang, D; van Duin, ACT; Goddard, WA; Dai S
J. Phys. Chem. A, 113 (25): 6891-6894 (2009)

806.
Explanation of the Colossal Detonation Sensitivity of Silicon Pentaerythritol Tetranitrate (Si-PETN) Explosive
Liu, WG; Zybin, SV; Dasgupta, S; Klapotke TM; Goddard WA
J. Am. Chem. Soc., 131 (22): 7490-+ (2009)

805.
Mechanisms of Base Selection by Human Single-stranded Selective Monofunctional Uracil-DNA Glycosylase
Darwanto, A; Theruvathu, JA; Sowers, JL; Rogstad DK, Pascal T, Goddard WA, Sowers LC
J. Bio. Chem., 284 (23): 15835-15846 (2009)

804.
Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks
Han, SS; Mendoza-Cortes, JL; Goddard, WA
Chem. Soc. Rev., 38 (5): 1460-1476 (2009)

803.
Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability
Young, KJH; Oxgaard, J; Ess, DH; Meier SK, Stewart T, Goddard WA, Periana RA
Chem. Comm., (22): 3270-3272 (2009)

802.
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
Zhang Y, Xu X, Goddard WA
P. Natl. Acad. Sci. 106 (13) 4963-4968 (2009)

801.
Coupling of Raman Radial Breathing Modes in Double-Wall Carbon Nanotubes and Bundles of Nanotubes
Han SP, Goddard WA
J. Phys. Chem. B 113 (20) 7199-7204 (2009)

800.
Rigidity-Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene
Yoon I, Benitez D, Miljanic OS, Zhao YL , Tkatchouk E, Goddard WA , Stoddart JF
Cryst. Growth Des. 9 (5) 2300-2309 (2009)

799.
Conformational Analysis of Olefin-Carbene Ruthenium Metathesis Catalysts
Benitez D, Tkatchouk E, Goddard WA
Organometallics 28 (8) 2643-2645 (2009)

798.
Structure of polyamidoamide dendrimers up to limiting generations: A mesoscale description
Maiti PK, Li YY, Cagin T, Goddard WA
J. Chem. Phys. 130 (14) 144902 (2009)

797.
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
Bryantsev VS, Diallo MS, van Duin ACT, Goddard WA
J. Chem. Theory Comput. 5 (4) 1016-1026 (2009)

796.
Alkyl polyglycoside surfactant-alcohol cosolvent formulations for improved oil recovery
Iglauer S, Wu YF, Shuler P, Tang YC, Goddard WA
Colloid Surface A 339 (1-3) 48-59 (2009)

795.
C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium
Ahlquist M, Periana RA, Goddard WA
Chem. Commun. 17 2373-2375 (2009)

794.
Oxy-Functionalization of Nucleophilic Rhenium(I) Metal Carbon Bonds Catalyzed by Selenium(IV)
Tenn WJ, Conley BL, Hovelmann CH , Ahlquist M, Nielsen RJ, Ess DH , Oxgaard J, Bischof SM, Goddard WA, Periana RA
J. Am. Chem. Soc 131 (7) 2466-2468 (2009)

793.
PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling
Liu Y, Bryantsev VS, Diallo MS, Goddard WA
J. Am. Chem. Soc 131 (8) 2798-2799 (2009)

792.
Mechanism for Activation of Molecular Oxygen by cis- and trans-(Pyridine)(2)Pd(OAc)H: Pd-0 versus Direct Insertion
Keith JM, Goddard WA
J. Am. Chem. Soc 131 (4) 1416-1425 (2009)

791.
Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis
Stewart IC, Benitez D, O'Leary DJ, Tkatchouk E, Day MW, Goddard WA, Grubbs RH
J. Am. Chem. Soc. 131 (5) 1931-1938 (2009)

790.
The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors
Tahir-Kheli J, Goddard WA
Chem. Phys. Lett. (4-6) 153-165 (2009)

789.
Comment on "Mechanism and Kinetics of the Wacker Process: A Quantum Mechanical Approach"
Keith JA, Nielsen RJ, Oxgaard J, Goddard WA, Henry PM
Organometallics 28 (6) 1618-1619 (2009)

788.
Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field
Salmon E, van Duin ACT, Lorant F, Marquaire PM, Goddard WA
Org. Geo Chem. 40 (3) 416-427 (2009)

787.
Free Energy Barrier for Molecular Motions in Bistable [2]Rotaxane Molecular Electronic Devices
Kim H, Goddard WA, Jang SS, Dichtel WR , Heath JR, Stoddart JF
J. Phys. Chem. A 113 (10) 2136-2143 (2009)

786.
Addition of H2O and O-2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations
Leavitt CM, Bryantsev VS, de Jong WA, Diallo MS, Goddard WA, Groenewold GS , Van Stipdonk MJ
J. Phys. Chem. A 113 (11) 2350-2358 (2009)

785.
Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
Chenoweth K, van Duin ACT, Dasgupta S, Goddard WA
J. Phys. Chem. A 113 (9) 1740-1746 (2009)

784.
Development of a ReaxFF description for gold
Jarvi TT, Kuronen A, Hakala M, Nordlund K, van Duin ACT, Goddard WA , Jacob T
EUR Phys. J C B 66 (1) 75-79 (2008)

783.
Functionally Rigid and Degenerate Molecular Shuttles
Yoon I, Benitez D, Zhao YL, Miljanic OS, Kim SY, Tkatchouk E , Leung KCF , Khan SI , Goddard WA , Stoddart JF
CHEM-EUR J 15 (5) 1115-1122 (2009)

782.
Mechanisms of Auger-induced chemistry derived from wave packet dynamics
Su JT, Goddard WA
P Natl. Acad. Sci. USA 106 (4)1001-1005 (2009)

781.
Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation
Kim, H; Deng, WQ; Goddard, WA, Jang SS, Davis ME and Yan Y
J. Phys. Chem. C 113 (3): 819-826 (2009)

780.
Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field
Ojwang', JGO; van Santen, R; Kramer, GJ, Duin ACT and Goddard WA
J. Chem. Phys. 129 (24): 244506 (2008)

779.
Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit
ChiYam CY, Yan Mo, Fan Wang, Xiaobo Li,GuanHua Chen, Xiao Zheng, Yuki Matsuda, Jamil Tahir-Kheli and William A Goddard III
Nanotechnology 19 Article Number: 495203 (2008)

778.
The mechanism by which ionic liquids enable Shilov-type CH activation in an oxidizing medium
Xu, ZT; Oxgaard, J and Goddard, WA
Organometallics 27 (15): 3770-3773 (2008)

777.
Mechanisms of Base Selection by the Escherichia coli Mispaired Uracil Glycosylase
Liu, P; Theruvathu, JA; Darwanto, A; Lao, VV; Pascal, T; Goddard, WA and Sowers, LC
J. Bio. Chem. 283 (14): 8829.8836 (2008)

776.
Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements
Kam, VWT and Goddard, WA
J. Chem. Theo. & Comp. 4 (12): 2160-2169 (2008)

775.
Transition State Energy Decomposition Study of Acetate-Assisted and Internal Electrophilic Substitution C-H Bond Activation by (acac-O,O)(2)Ir(X) Complexes (X = CH3COO, OH)
Ess, DH; Bischof, SM; Oxgaard, J; Periana, R and Goddard, WA
Organometallics 27 (24): 6440-6445 (2008)

774.
Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR)
Benitez, D; Tkatchouk, E; Goddard, WA
Chem. Comm. 46: 6194-6196 (2008)

773.
Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)
Liu, B; Lusk, MT; Ely, JF; van Duin, ACT and Goddard, WA
Mol. Simul. 34 (10-15): 967-972 (2008)

772.
Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations
George, C; Yoshida, H; Goddard, WA; Jang SS and Kim YH
J. Phys. Chem. B 112 (47): 14888-14897 (2008)

771.
The Predicted Binding Site and Dynamics of Peptide Inhibitors to the Methuselah GPCR from Drosophila melanogaster
Heo, J; Ja, WW; Benzer, S; and Goddard, WA
Biochemistry 47 (48): 12740-12749 2008)

770.
Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH
Ojwang', JGO; van Santen, R; Kramer, GJ; van Duin, ACT; Tsitouras, C. & Goddard, WA
Editor(s): Simos, TE; Maroulis, G
SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007 Volume: 1046 Pages: 23-27 (2008)
International Conference on Numerical Analysis and Applied Mathematics, Corfu, GREECE, SEP 16-20,(2007)

769.
Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts
Goddard, WA; Chenoweth, K; Pudar, S; van Duin, ACT & Cheng MJ
Topics in Catalysis 50 (1-4): 2-18 (2008)
4th Irsee Symposium 2007 Conference, JUN 07-10, (2007)

768.
Recent Advances in Selective Oxidation Catalysis
Editors: Grasselli, RK; Goddard, WA
Topics in Catalysis 50 (1-4): 1-1 (Preface) ISSN: 1022-5528 (Print) 1572-9028 (Online) (2008)

767.
Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules
Benitez, D; Tkatchouk, E; Yoon, II; Stoddart, F and Goddard, WA
J. Am. Chem. Soc. 130 (45): 14928 (2008)

766.
The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists
Bray, JK and Goddard, WA
J. Mol. Graph. Model. 27 (1): 66-81 (2008)

765.
Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state
Conley, BL; Ganesh, SK; Gonzales, JM, Ess DH, Nielsen RJ, Ziatdinov VR, Oxgaard J, Goddard WA and Periana RA
Angew. Chem. Int. Ed. 47 (41): 7849-7852 (2008)

764.
An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
Fisher, DR; Kent, DR; Feldmann, MT and Goddard WA
J. Comp. Chem. 29 (14): 2335-2343 (2008)

763.
Hydration of copper(II): New insights from density functional theory and the COSMO solvation model
Bryantsev, VS; Diallo, MS; van Duin, ACT and Goddard WA
J. Phys. Chem. A 112 (38): 9104-9112 (2008)

762.
Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts
Chenoweth, K; van Duin, ACT; Persson, P, Cheng, MJ, Oxgaard, J and Goddard WA
J. Phys. Chem. C 112 (37): 14645-14654 (2008)

761.
Lancifodilactone G: Insights about an unusually stable enol
Chenoweth DM, Chenoweth K, Goddard WA
J. Org. Chem. 73 (17): 6853-6856 (2008)

760.
High H-2 storage of hexagonal metal-organic frameworks from first-principles-based grand canonical Monte Carlo simulations
Han SS, Goddard WA
J. Phys. Chem. 112 (35): 13431-13436 (2008)

759.
Covalent organic frameworks as exceptional hydrogen storage materials
Han SS, Furukawa H, Yaghi OM, Goddard WA
J. Am. Chem. Soc. 130 (35): 11580-11581 (2008)

758.
Calculation of solvation free energies of charged solutes using mixed cluster/continuum models
Bryantsev VS, Diallo MS, Goddard WA
J. Phys. Chem. B 112 (32): 9709-9719 (2008)

757.
Molecular dynamics simulations of carbon-supported Ni clusters using the Reax reactive force field
Sanz-Navarro CF, Astrand PO, Chen D, Ronning M, van Duin ACT, Mueller JE, Goddard WA
J. Phys. Chem. 112 (33): 12663-12668 (2008)

756.
Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians
Gilman Y, Allen PB, Tahir-Kheli J and Goddard WA
Phys. Rev. B 0 224201 (2004)

755.
Peptide-nanowire hybrid materials for selective sensing of small molecules
McAlpine MC, Agnew HD, Rohde RD, Agnew HD, Rohde RD, Blanco M, Ahmad Habib, Stuparu AD, Goddard WA and Heath JR
J. Am. Chem. Soc. 130 (29): 9583-9589 (2008)

754.
Improving contact resistance at the nanotube-Cu electrode interface using molecular anchors
Matsuda Y, Deng WQ, Goddard WA
J. Phys. Chem. C 112 (29): 11042-11049 (2008)

753.
Two-electron three-centered bond in side-on (eta(2)) uranyl(V) superoxo complexes
Bryantsev VS, de Jong WA, Cossel KC, Diallo MS, Goddard WA, Groenewold GS, Chien W, Van Stipdonk MJ
J. Phys. Chem. 112 (26): 5777-5780 (2008)

752.
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
Zhu R, Janetzko F, Zhang Y, van Duin ACT, Goddard WA, Salahub DR
Theor. Chem. Acc 120 (4-6): 479-489 (2008)

751.
Electron transport through cyclic disulfide molecular junctions with two different adsorption states at the contact: A density functional theory study
Jang YH, Goddard WA
J. Phys. Chem. 112 (23): 8715-8720 (2008)

750.
Computational studies of the structure and function of two lipid-activated GPCRs
Niemer RK, Abrol R, Goddard WA
J. Recept. Sig. Transd. 28 (1-2): 138-139 (2008)

749.
Acid-catalyzed nucleophilic aromatic substitution: Experimental and theoretical exploration of a multistep mechanism
Jacobsson M, Oxgaard J, Abrahamsson CO, Norrby PO, Goddard WA, Ellervik U
Chemistry - A European Journal 14 (13): 3954-3960 (2008)

748.
Modeling the sorption dynamics of NaH using a reactive force field
Ojwang JGO, Van Santen R, Kramer GJ, van Duin ACT, Goddard WA
J. Chem. Phys. 128 (16): 164714 (2008)

747.
ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia
van Duin, ACT; Merinov, BV; Jang, SS; and Goddard, WA
J. Phys. Chem. A 112 (14): 3133-3140 (2008)

746.
An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds
Wu, YF; Shuler, PJ; Blanco, M; Tang, YC and Goddard, WA
SPE JOURNAL 13 (1): 26-34 (2008)

745.
Experimental and theoretical investigation into the correlation between mass and ion mobility for choline and other ammonium cations in N-2
Kim, H; Kim, HI; Johnson, PV; Beegle LW; Beauchamp JL; Goddard, WA and Kanik, I
Anal. Chem. 80 (6): 1928-1936 (2008)

744.
Dendritic Chelating agents. 2. U(VI) binding to poly(amidoamine) and poly(propyleneimine) dendrimers in aqueous solutions
Diallo, MS; Arasho, W; Johnson, JH and Goddard, WA
Environ. Sci. & Technol. 42 (5): 1572-1579 (2008)

743.
De novo ultrascale atomistic simulations on high-end parallel supercomputers
Nakano, A; Kalia, RK; Nomura, KI; Sharma, A; Vashishta, P; Shimojo, F; van Duin, ACT; Goddard, WA; Biswas, R; Srivastava, D and Yang, LH
Int. J. High Perform. C. Appl. 22 (1): 113-128 (2008)

742.
DFT studies on ferroelectric ceramics and their alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTAO(3), PbxBa1-xTiO3 and Sr7(x)Ba(1-x)TiO(3)
Uludogan, M; Guarin, DP; Gomez, ZE; Cagin, T and Goddard, WA
CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES 24 (2-3): 215-238 (2008)

741.
Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets
Sanz-Navarro, CF; Astrand, PO; Chen, D; Rnning, M; van Duin, ACT; Jacob, T and Goddard, WA
J. Phys. Chem. A 112 (7): 1392-1402 (2008)

740.
Reply to "Comments on 'Refinement of COSMO-SAC and the Applications'"
Sandler, SI; Wang, S; Lin, ST and Goddard, WA
Ind. Eng. Chem. Res. 47 (4): 1353-1354 (2008)

739.
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
Chenoweth, K; van Duin, ACT and Goddard, WA
J. Phys. Chem. A 112 (5): 1040-1053 (2008)

738.
Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks
Feldmann, MT; Cummings, JC; Kent, DR; Muller, R and Goddard, WA
J. Comp. Chem. 29 (1): 8-16 (2008)

737.
Methylrhenium trioxide revisited: Mechanisms for nonredox oxygen insertion in an M-CH3 bond
Gonzales, JM; Distasio, R; Periana, RA; Godard, WA and Oxgaard, J
J. Am. Chem. Soc. 129 (51): 15794-15804 (2007)

736.
Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic Simulations (vol 111B, pg 1729, 2007)
Jang, SS; Goddard, WA; Kalani, MYS; Myung, D and Frank, CW
J. Phys. Chem. B 111 (51): 14440-14440 (2007)

735.
Silicon nanowires as efficient thermoelectric materials
Author(s): Boukai AI, Bunimovich Y, Tahir-Kheli J, Yu J, Goddard WA, Heath JR
Nature 451 (7175): 168-171 (2008)

734.
Local structure of interstitial Zn in beta-Zn4Sb3
Toberer ES, Sasaki KA, Chisholm CRI, Haile SM, Goddard WA, Snyder GJ
Phys Status Solidi - Rapid Research Letters 1 (6): 253-255 (2007)

733.
Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site
Heo J, Vaidehi N, Wendel J, Goddard WA
J. Mol. Graph. Model. 26 (4): 800-812 (2007)

732.
Wax inhibition by comb-like polymers: Support of the incorporation-perturbation mechanism from molecular dynamics simulations
Jang YH, Blanco M, Creek J, Tang YC, Goddard WA
J. Phys. Chem. B 111 (46): 13173-13179 (2007)

731.
Excited electron dynamics modeling of warm dense matter
Su JT, Goddard WA
Phys. Rev. Lett. 99 (18): Art. No. 185003 (2007)

730.
Mechanism of selective oxidation of propene to acrolein on bismuth molybdates from quantum mechanical calculations
Pudar S, Oxgaard J, Chenoweth K, van Duin ACT, Goddard WA
J. Phys. Chem. C 111 (44): 16405-16415 (2007)

729.
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
Nomura KI, Kalia RK, Nakano A, Vashishta P, van Duin, ACT, Goddard WA
Phys. Rev. Lett. 99 (14): Art. No. 148303 (2007)

728.
Threshold crack speed controls dynamical fracture of silicon single crystals
Buehler MJ, Tang H, van Duin ACT, Goddard WA
Phys. Rev. Lett. 99 (16): Art. No. 165502 (2007)

727.
Metal-organic frameworks provide large negative thermal expansion behavior
Han SS, Goddard WA
J. Phys. Chem. 111 (42): 15185-15191 (2007)

726.
Unraveling the Wacker oxidation mechanisms
Keith JA, Nielsen RJ, Oxgaard J, Goddard WA
J. Am. Chem. Soc. 129 (41): 12342 (2007)

725.
Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery
Wang QH, Fang XD, Bai BJ, Liang XL, Shuler PJ, Goddard WA, Tang YC
Biotechnol. and Bioeng. 98 (4): 842-853 (2007)

724.
The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands
Keith JA, Behenna DC, Mohr JT, Ma S, Marinescu SC, Oxgaard J, Stoltz BM and Goddard WA
J. Am. Chem. Soc. 129 (39): 11876+ (2007)

723.
Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated data
Kent DR, Muller RP, Anderson AG, Goddard WA, Feldmann MT
J. Compt. Chem. 28 (14): 2309-2316 (2007)

722.
Dendritic anion hosts: Perchlorate uptake by G5-NH2 poly(propyleneimine) dendrimer in water and model electrolyte solutions
Diallo MS, Falconer K, Johnson JH, and Goddard WA
Environ. Sci. Technol. 41 (18):6521-6527 (2007)

721.
Quantum Monte Carlo on graphical processing units
Anderson AG, Goddard WA, Schroder P
Compt. Phys. Commun. 177 (3): 298-306 (2007)

720.
Prediction of the 3D structure of FMRF-amide neuropeptides bound to the mouse MrgC11 GPCR andexperimental validation
Heo JY, Han SK, Vaidehi N, Wendel J, Kekenes-Huskey P and Goddard WA
ChemBioChem 8 (13): 1527-1539 (2007)

719.
Improved designs of metal-organic frameworks for hydrogen storage
Han SS, Deng WQ, Goddard WA
Angew. Chem. Int. Edit. 46 (33): 6289-6292 (2007)

718.
Chiral plaquette polaron theory of cuprate superconductivity
Tahir-Kheli J, Goddard WA
Phys. Rev. B 76 (1): Art. No. 014514 (2007)

717.
Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion
Keith JM, Goddard WA, Oxgaard J
J. Am. Chem. Soc. 129 (34): 10361-10369 (2007)

716.
Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist
Li YY, Zhu FQ, Vaidehi N, Goddard WA, Sheinerman F, Reiling S, Morize I, Mu L, Harris K, Ardati A and Laoui A
J. Am. Chem. Soc. 129 (35): 10720-10731 (2007)

715.
Contact resistance properties between nanotubes and various metals from quantum mechanics
Matsuda Y, Deng WQ, Goddard WA
J. Phys. Chem. 111 (29): 11113-11116 (2007)

714.
Bifunctional anchors connecting carbon nanotubes to metal electrodes for improved nanoelectronics
Deng WQ, Matsuda Y, Goddard WA
J. Am. Chem. Soc. 129 (32): 9834 (2007)

713.
Lithium-doped metal-organic frameworks for reversible H-2 storage at ambient temperature
Han SS, Goddard WA
J. Am. Chem. Soc. 129 (27): 8422 (2007)

712.
3-dimensional structures of G protein-coupled receptors and binding sites of agonists and antagonists
Goddard WA, Abrol R
Journal of Nutrition, 137 (6): 1528S-1538S Suppl. 1 (2007)

711.
Cyclometallated iridium and platinum complexes with noninnocent ligands
Hirani B, Li J, Djurovich PI, Yousufuddin M, Oxgaard J, Persson P, Wilson SR, Bau R, Goddard WA, Thompson ME
Inorganic Chemistry, 46 (10): 3865-3875 (2007)

710.
Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors
Su HB, Nielsen RJ, van Duin ACT, Goddard WA
Phys. Rev. B, 75 (13): Art. No. 134107 (2007)

709.
Origin of static friction and its relationship to adhesion at the atomic scale
Zhang Q, Qi Y, Hector LG, Cagin T., Goddard WA
Phys. Rev. B, 75 (14): Art. No. 144114 (2007)

708.
pK(a) calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model
Bryantsev VS, Diallo MS, Goddard WA
J. Phys. Chem. A, 111 (20): 4422-4430 (2007)

707.
Understanding DNA based nanostructures
Maiti PK, Pascal TA, Vaidehi N, Goddard WA
J. Nanosci. Nanotech., 7 (6): 1712-1720 Sp. Iss. (2007)

706.
Single-site vanadyl activation, functionalization, and reoxidation reaction mechanism for propane oxidative dehydrogenation on the cubic V4O10 cluster
Cheng MJ, Chenoweth K, Oxgaard J, van Duin A., Goddard WA
J. Phys. Chem. C, 111 (13): 5115-5127 (2007)

705.
Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations
Cozmuta I, Blanco M, Goddard WA
J. Phys. Chem. B, 111 (12): 3151-3166 (2007)

704.
Efficiency of pi-pi tunneling in [2]rotaxane molecular electronic switches
Kim YH, Goddard WA
J. Phys. Chem. C, 111 (12): 4831-4837 (2007)

703.
Linking molecular switches to platinum electrodes studied with DFT
Jacob T, Blanco M, Goddard WA
J. Phys. Chem. C, 111 (6): 2749-2758 (2007)

702.
Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: Classical molecular dynamics approach
Jang SS, Goddard WA
J. Phys. Chem. C, 111 (6): 2759-2769 (2007)

701.
Mechanistic analysis of iridium heteroatom C-H activation: Evidence for an internal electrophilic substitution mechanism
Oxgaard J, Tenn WJ, Nielsen RJ, Periana RA, Goddard WA
Organometallics, 26 (7): 1565-1567 (2007)

700.
Methane activation with rhenium catalysts. 1. Bidentate oxygenated ligands
Gonzales JM, Oxgaard J, Periana RA, Goddard WA
Organometallics, 26 (6): 1505-1511 (2007)

699.
Functional selectivity of dopamine D-1 receptor agonists in regulating the fate of internalized receptors
Ryman-Rasmussen JP, Griffith A, Oloff S, Vaidehi N, Brown J, Goddard WA, Mailman RB
Neuropharmacology, 52 (2): 562-575 (2007)

698.
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
Nakano A, Kalia RK, Nomura K, Goddard WA
Comp. Mat. Sci., 38 (4): 642-652 (2007)

697.
Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations
Jang SS, Goddard WA, Kalani MYS
J. Phys. Chem. B, 111 (7): 1729-1737 (2007)

696.
Toward electrochemically controllable tristable three-station [2]catenanes
Ikeda T, Saha S, Aprahamian I, Leung KCF, Williams A., Deng WQ, Flood AH, Goddard WA, Stoddart JF
Chemistry-An Asian Journal, 2 (1): 76-93 (2007)

695.
Solvent quality changes the structure of G8 PAMAM dendrimer, a disagreement with some experimental interpretations
Maiti PK, Goddard WA
J. Phys. Chem. B 110 (51): 25628-25632 (2006)

694.
Scanning tunneling microscopy of ethylated Si(111) surfaces prepared by a chlorination/alkylation process
Yu HB, Webb LJ, Solares SD, Cao PG, Goddard WA, Heath JR, Lewis NS
J. Phys. Chem. B 110 (47): 23898-23903 (2006)

693.
Dynamic friction force in a carbon peapod oscillator
Su HB, Goddard WA, Zhao Y
Nanotech., 17 (22): 5691-5695 (2006)

692.
Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond
Keith JM, Muller RP, Kemp RA, Goldberg KI, Goddard WA, Oxgaard J
Inorg. Chem., 45 (24): 9631-9633 (2006)

691.
Charge and polarization distributions at the 90 degrees domain wall in barium titanate ferroelectric
Zhang QS, Goddard WA
Appl. Phys. Let., 89 (18): Art. No. 182903 (2006)

690.
Heterolytic CH activation and catalysis by an O-donor iridium-hydroxo complex
Tenn WJ, Young KJH, Oxgaard J, Nielsen RJ, Goddard WA, Periana RA
Organometallics, 25 (21): 5173-5175 (2006)

689.
Strong configurational dependence of elastic properties for a binary model metallic glass
Duan G, Lind ML, Demetriou MD, Johnson WL, Goddard WA, Cagin T, Samwer K
Appl. Phys. Let., 89 (15): Art. No. 151901 (2006)

688.
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric
Zhang QS, Cagin T, Goddard WA
Proc. Nat. Acad. Sci. USA, 103 (40): 14695-14700 (2006)

687.
Modeling the human PTC bitter-taste receptor interactions with bitter tastants
Floriano WB, Hall S, Vaidehi N, Kim U, Drayna D, Goddard WA
J. Mol. Mod. 12 (6): 931-941 (2006)

686.
Multi-Paradigm Multi-scale simulations for fuel cell catalysts and membranes
Goddard WA, Merinov B, van Duin A, Jacob T, Blanco M, Molinero V, Jang SS, Jang YH
Molecular Simulations, 32, 251-268 (2006)

685.
The Predicted 3D Structures of the Human M1 Muscarinic Acetylcholine Receptor with Agonist or Antagonist Bound
Joyce Yao-chun Peng, Nagarajan Vaidehi, Spencer E. Hall, William A. Goddard III
ChemMedChem, 1 (8): 878-890 (2006)

684.
Heterolytic CH activation with a cyclometalated platinum(II) 6-phenyl-4,4 '-di-tert-butyl-2,2-bipyridine complex
Young KJH, Meier SK, Gonzales JM, Oxgaard J, Goddard WA & Periana RA
A Organometallics, 25 (20): 4734-4737 (2006)

683.
Continuous self-avoiding walk with application to the description of polymer chains
Li YY, Goddard WA
J. Phys. Chem. B, 110 (37): 18134-18137 (2006)

682.
Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation
Vaidehi N, Schlyer S, Trabanino RJ, Floriano WB, Abrol R, Sharma S, Kochanny M, Koovakat S, Dunning L, Liang M, Fox JM, de Mendonca FL, Pease JE, Goddard WA & Horuk R
J. Biol. Chem., 281 (37): 27613-27620 (2006)

681.
Exploring the molecular mechanism for color distinction in humans
Trabanino, RJ; Vaidehi, N; Goddard, WA
J. Phys. Chem. B, 110 (34): 17230-17239 (2006)

680.
STRUCTFAST: Protein sequence remote homology detection and alignment using novel dynamic programming and profile-profile scoring
Debe, DA; Danzer, JF; Goddard, WA; Poleksic, A
Proteins-Structure Function and Bioinformatics, 64 (4): 960-967 (2006)

679.
Sulfation patterns of glycosaminoglycans encode molecular recognition and activity
Gama, CI; Tully, SE; Sotogaku, N; Clark, PM; Rawat, M; Vaidehi, N; Goddard, WA; Nishi, A; Hsieh-Wilson, LC
Nature Chemical Biology, 2 (9): 467-473 (2006)

678.
Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx
Goddard, WA; van Duin, A; Chenoweth, K; Cheng, MJ; Pudar, S; Oxgaard, J; Merinov, B; Jang, YH; Persson, P
Topics in Catalysis, 38 (1-3): 93-103 (2006)

677.
Erratum: Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure (vol 71, pg 224208, 2005)
Duan, G; Xu, DH; Zhang, Q; Zhang, G; Cagin, T; Johnson, WL; Goddard, WA
Phys. Rev. B, 74 (1): Art. No. 019901 (2006)

676.
Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes
Nielsen, RJ; Goddard, WA
J. Am. Chem. Soc., 128 (30): 9651-9660 (2006)

675.
Quantum mechanics calculations of the thermodynamically controlled coverage and structure of alkyl monolayers on Si(111) surfaces
Nemanick, EJ; Solares, SD; Goddard, WA; Lewis, NS
J. Phys. Chem. B, 110 (30): 14842-14848 (2006)

674.
Application of the COSMO-SAC-BP solvation model to predictions of normal boiling temperatures for environmentally significant substances
Wang, S; Lin, ST; Chang, J; Goddard, WA; Sandler, SI
Ind. Eng. Chem. Res., 45 (16): 5426-5434 (2006)

673.
Facile functionalization of a metal carbon bond by O-atom transfer
Conley, BL; Ganesh, SK; Gonzales, JM; Tenn, WJ; Young, KJH; Oxgaard, J; Goddard, WA; Periana, RA
J. Am. Chem. Soc., 128 (28): 9018-9019 (2006)

672.
First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices
Kim, YH; Tahir-Kheli, J; Schultz, PA; Goddard, WA
Phys. Rev. B, 73 (23): Art. No. 235419 JUN (2006)

671.
Molecular modeling of carbohydrates with no charges, no hydrogen bonds, and no atoms
Molinero, V; Goddard, WA
NMR Spectroscopy and Computer Modeling of Carbohydrates: Recent Advances, Book series title: ACS SYMPOSIUM SERIES, 930: 271-284 (2006)

670.
Cluster phase chemistry: Gas-phase reactions of anionic sodium salts of dicarboxylic acid clusters with water molecules
Kim, HI; Goddard, WA; Beauchamp, JL
J. Phys. Chem. A, 110 (25): 7777-7786 (2006)

669.
Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II)
Ziatdinov, VR; Oxgaard, J; Mironov, OA; Young, KJH; Goddard, WA; Periana, RA
J. Am. Chem. Soc., 128 (23): 7404-7405 (2006)

668.
Water formation on Pt and Pt-based alloys: A theoretical description of a catalytic reaction
Jacob T, Goddard WA
Chemphyschem, 7 (5): 992-1005 (2006)

667.
Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons
Conley, BL; Tenn, WJ; Young, KJH; Ganesh, SK; Meier, SK; Ziatdinov, VR; Mironov, O; Oxgaard, J; Gonzales, J; Goddard, WA; Periana, RA
J. Mol. Catal. A-Chem., 251 (1-2): 8-23 Sp. Iss. SI (2006)

666.
Reply to comment on "Application of the COSMO-SAC-BP solvation model to predictions of normal boiling temperatures for environmentally significant substances"
Wang, S; Lin, ST; Chang, J; Goddard, WA; Sandler, SI
Ind. Eng. Chem. Res., 45 (10): 3767-3767 (2006)

665.
Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface
Solares, SD; Michalak, DJ; Goddard, WA; Lewis, NS
J. Phys. Chem. B, 110 (16): 8171-8175 (2006)

664.
Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heathmolecular switch: Density functional theory study with continuum-solvation model
Jang, YH; Goddard, WA
J. Phys. Chem. B, 110 (15): 7660-7665 (2006)

663.
Structures and properties of newton black films characterized using molecular
Jang, SS; Goddard, WA
J. Phys. Chem. B, 110 (15): 7992-8001 (2006)

662.
Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations
McClendon, CL; Vaidehi, N; Kam, VWT; Zhang, DQ; Goddard, WA
Protein Eng. Design & Selection, 19 (5): 195-203 (2006)

661.
Possible performance improvement in [2]catenane molecular electronic switches
Kim, YH; Jang, SS; Goddard, WA
Appl. Phys. Let., 88 (16): Art. No. 163112 (2006)

660.
Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: A quantum mechanical study
Tong, CH; Blanco, M; Goddard, WA; Seinfeld, JH
Environ. Sci. & Tech., 40 (7): 2333-2338 (2006)

659.
Dynamic behavior of fully solvated beta 2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist
Spijker, P; Vaidehi, N; Freddolino, PL; Hilbers, PAJ; Goddard, WA
P. Natl. Acad. Sci., 103 (13): 4882-4887 (2006)

658.
Chlorination-methylation of the hydrogen-terminated silicon(111) surface can induce a stacking fault in the presence of etch pits
Solares, SD; Yu, HB; Webb, LJ; Lewis, NS; Heath, JR; Goddard, WA
J. Am. Chem. Soc., 128 (12): 3850-3851 (2006)

657.
Mechanistic investigation of iridium-catalyzed hydrovinylation of olefins
Oxgaard, J; Bhalla, G; Periana, RA; Goddard, WA
Organometallics, 25 (7): 1618-1625 (2006)

656.
Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation
Keith, JA; Oxgaard, J; Goddard, WA
J. Am. Chem. Soc., 128 (10): 3132-3133 (2006)

655.
Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals
Persson, P; Lundqvist, MJ; Ernstorfer, R; Goddard, WA; Willig, F
Journal of Chemical Theory and Computation, 2 (2): 441-451 (2006)

654.
Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field
Buehler, MJ; van Duin, ACT; Goddard, WA
Phys. Rev. Lett., 96 (9): Art. No. 095505 (2006)

653.
Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field
Ludwig, J; Vlachos, DG; van Duin, ACT; Goddard, WA
J. Phys. Chem. B, 110 (9): 4274-4282 (2006)

652.
Alkylation of phenol: A mechanistic view
Ma, QS; Chakraborty, D; Faglioni, F; Muller, RP; Goddard, WA; Harris, T; Campbell, C; Tang, YC
J. Phys. Chem. A, 110 (6): 2246-2252 (2006)

651.
Atomic-level simulations of Seeman DNA nanostructures: The paranemic crossover in salt solution
Maiti, PK; Pascal, TA; Vaidehi, N; Heo, J; Goddard, WA
Biophys. J., 90 (5): 1463-1479 (2006)

650.
Ni-dispersed fullerenes: Hydrogen storage and desorption properties
Weon Ho Shin, Seong Ho Yang, William A. Goddard III and Jeung Ku Kang
Appl. Phys. Let. 88: Art. No. 053111 (2006)

649.
Density functional theory study of the geometry, energetics, and reconstruction process of Si(111) surfaces
Solares SD, Dasgupta S, Schultz PA, Kim YH, Musgrave CB, Goddard WA
Langmuir 21 (26): 12404-12414 (2005)

648.
An electrochemical color-switchable RGB dye: Tristable [2]catenane
Deng WQ, Flood AH, Stoddart JF, and Goddard WA
J. Am. Chem. Soc., 127 (46): 15994-15995 (2005)

647.
Nanopores of carbon nanotubes as practical hydrogen storage media
Han SS, Kim HS, Han KS, Lee JY, Lee HM, Kang JK, Woo SI, van Duin ACT, and Goddard WA
Appl. Phys. Let. 87 (21): Art. No. 213113 (2005)

646.
Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study
Chisholm CRI, Jang YH, Haile SM, and Goddard WA
Phys. Rev. B, 72 (13): Art. No. 134103 (2005)

645.
Hydrovinylation of olefins catalyzed by an iridium complex via CH activation
Bhalla G, Oxgaard J, Goddard WA, and Periana RA
Organometallics, 24 (23): 5499-5502 (2005)

644.
Molecular dynamics simulation of amphiphilic bistable [2]rotaxane Langmuir monolayers at the air/water interface
Jang SS, Jang YH, Kim YH, Goddard WA, Choi JW, Heath JR, Laursen BW, Flood AH, Stoddart JF, Norgaard K, and Bjornholm T
J. Am. Chem. Soc., 127 (42): 14804-14816 (2005)

643.
Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study (vol 122, art no 244703, 2005)
Kim YH, Jang SS, Goddard WA
J. Chem. Phys., 123 (16): Art. No. 169902 (2005)

642.
Enhancing 2-iodoxybenzoic acid reactivity by exploiting a hypervalent twist
Su JT, Goddard WA
J. Am. Chem. Soc., 127 (41): 14146-14147 (2005)

641.
CH activation with an O-donor iridium-methoxo complex
Tenn WJ, Young KJH, Bhalla G, Oxgaard J, Goddard WA and Periana RA
J. Am. Chem. Soc., 127 (41): 14172-14173 (2005)

640.
Intramolecular hydrogen bonding in disubstituted ethanes: General considerations and methodology in quantum mechanical calculations of the conformational equilibria of succinamate monoanion
Rudner, MS; Kent, DR; Goddard, WA; and Roberts, JD
J. Phys. Chem. A, 109 (40): 9083-9088 (2005)

639.
Intramolecular hydrogen bonding in disubstituted ethanes. A comparison of (NHO-)-O-... and (OHO-)-O-... hydrogen bonding through conformational analysis of 4-amino-4-oxobutanoate (succinamate) and monohydrogen 1,4-butanoate (monohydrogen succinate) anions
Rudner, MS; Jeremic, S; Petterson, KA; Kent, DR; Brown, KA; Drake, MD; Goddard WA and Roberts, JD
J. Phys. Chem. A, 109 (40): 9076-9082 (2005)

638.
Pd-mediated activation of molecular oxygen in a nonpolar medium
Keith, JM; Nielsen, RJ; Oxgaard, J; and Goddard, WA
J. Am. Chem. Soc., 127 (38): 13172-13179 (2005)

637.
The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development
Han, SS; Kang, JK; Lee, HM; van Duin, ACT; and Goddard, WA
J. Chem. Phys., 123 (11): Art. No. 114703 (2005)

636.
Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption
Han, SS; Kang, JK; Lee, HM; van Duin, ACT; and Goddard WA
J. Chem. Phys., 123 (11): Art. No. 114704 (2005)

635.
Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper
Xu, P; Cagin, T; Goddard, WA
J. Chem. Phys., 123 (10): Art. No. 104506 (2005)

634.
A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases
Kang, JK; Kim, SY; Han, YS; Muller R; and Goddard, WA
Appl. Phys. Let., 87 (11): Art. No. 111904 (2005)

633.
Mechanical properties of connected carbon nanorings via molecular dynamics simulation
Chen, N; Lusk, MT; van Duin, ACT: and Goddard, WA
Phys. Rev. B, 72 (8): Art. No. 085416 (2005)

632.
Influence of the carbon nanotube probe tilt angle on the effective probe stiffness and image quality in tapping-mode atomic force microscopy
Solares, SD; Matsuda, Y; Goddard, WA
J. Phys. Chem. B, 109 (35): 16658-16664 (2005)

631.
Dielectric breakdown in SiO2 via electric field induced attached hydrogen defects
Tahir-Kheli, J; Miyata, M; Goddard, WA
Microelectron. Eng. 127 (80): 174-177 (2005)

630.
The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations
Benitez, D; Goddard, WA
J. Am. Chem. Soc. 127 (35): 12218-12219 (2005)

629.
Characterization of nanoparticles and colloids in aquatic systems 1. Small angle neutron scattering investigations of Suwannee River fulvic acid aggregates in aqueous solutions
Diallo MS, Glinka CJ, and Goddard, WA
J. Am. Chem. Soc. 7 (4-5): 435-448 (2005)

628.
Synthesis, structure, and reactivity of O-donor Ir(III) complexes: C-H activation studies with benzene
Bhalla G, Liu XY, Oxgaard J, Goddard WA, Periana RA
J. Am. Chem. Soc. 127 (32): 11372-11389 (2005)

627.
Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide
van Duin ACT, Zeiri Y, Dubnikova F, Kosloff R, Goddard WA
J. Am. Chem. Soc. 127 (31): 11053-11062 (2005)

626.
Atomic simulations of kinetic friction and its velocity dependence at Al/Al and alpha-Al2O3/alpha-Al2O3 interfaces
Zhang Q, Qi Y, Hector LG, Cagin T, Goddard WA
Phys. Rev. B 72 (4): Art. No. 045406 (2005)

625.
Aminomethanol water elimination: Theoretical examination
Feldmann MT, Widicus SL, Blake GA, Kent DR, Goddard WA
J. Chem. Phys. 123 Art. No. 034304 (2005)

624.
Microscopic mechanism of water diffusion in glucose glasses
Molinero V, Goddard WA
Phys. Rev. Lett. 95 (4): Art. No. 045701 (2005)

623.
Linear artificial molecular muscles
Liu Y, Flood AH, Bonvallett PA, Vignon SA, Northrop BH, Tseng HR, Jeppesen JO, Huang TJ, Brough B, Baller M, Magonov S, Solares SD, Goddard WA, Ho CM, Stoddart JF
J. Am. Chem. Soc. 127 (27): 9745-9759 (2005)

622.
Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study
Kim YH, Jang SS, Goddard WA
Journal Of Chemical Physics 122 (24): Art. No. 244703 (2005)

621.
A Perspective of Materials Modeling
Goddard WA
Handbook of Materials Modeling, S. Yip, Ed. (2005 Springer, Printed in the Netherlands), pp: 2701-2711

620.
Anti-markovnikov hydroarylation of unactivated olefins catalyzed by a bis-tropolonato iridium(III) organometallic complex
Bhalla G, Oxgaard J, Goddard WA, Periana RA
Organometallics 24 (13): 3229-3232 (2005)

619.
Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure
Duan G, Xu DH, Zhang Q, Zhang GY, Cagin T, Johnson WL, Goddard WA
Physical Review B 71 (22): Art. No. 224208 (2005)

618.
Liquefaction of H-2 molecules upon exterior surfaces of carbon nanotube bundles
Han SS, Kang JK, Lee HM, van Duin ACT, Goddard WA
Applied Physics Letters 86 (20): Art. No. 203108 (2005)

617.
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frechet polyaryl ethereal dendrimer and linear PTFE
Jang SS, Lin ST, Cagin T, Molinero V, Goddard WA
Journal of Physical Chemistry B 109 (20): 10154-10167 (2005)

616.
Simulations on the thermal decomposition of a poly (dimethylsiloxane) polymer using the ReaxFF reactive force field
Chenoweth K, Cheung S, van Duin ACT, Goddard WA, Kober EM
Journal Of The American Chemical Society 127 (19): 7192-7202 (2005)

615.
Dynamics and thermodynamics of water in PAMAM dendrimers at subnanosecond time scales
Lin ST, Maiti PK, Goddard WA
Journal of Physical Chemistry B 109 (18): 8663-8672 (2005)

614.
First-principles study of the switching mechanism of [2]catenane molecular electronic devices
Kim YH, Jang SS, Jang YH, Goddard WA
Physical Review Letters 94 (15): Art. No. 156801 (2005)

613.
Molecular dynamics simulation study on a monolayer of half [2]rotaxane self-assembled on Au(111)
Jang YH, Jang SS, Goddard WA
Journal of The American Chemical Society 127 (13): 4959-4964 (2005)

612.
Ligand-field excited states of metal hexacarbonyls
Hummel P, Oxgaard J, Goddard WA, Gray HB
Inorganic Chemistry 44 (7): 2454-2458 (2005)

611.
Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design
Strachan A, Goddard WA
Applied Physics Letters 86 (8): Art. No. 083103 (2005)

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
Hummel P, Vaidehi N, Floriano WB, Hall SE, Goddard WA
Protein Science 14 (3): 703-710 (2005)

609.
Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups
Diallo MS, Christie S, Swaminathan P, Johnson JH, Goddard WA
Environmental Science & Technology 39 (5): 1366-1377 (2005)

608.
Thermal decomposition of RDX from reactive molecular dynamics
Strachan A, Kober EM, van Duin ACT, Oxgaard J, Goddard WA
Journal of Chemical Physics 122 (5): Art. No. 054502 (2005)

607.
Effect of solvent and pH on the structure of PAMAM dendrimers
Maiti PK, Cagin T, Lin ST, Goddard WA
Macromolecules 38 (3): 979-991 (2005)

606.
ReaxFF(MgH) reactive force field for magnesium hydride systems
Cheung S, Deng WQ, van Duin ACT, Goddard WA
Journal of Physical Chemistry A 109 (5): 851-859 (2005)

605.
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems
Xu X, Zhang QS, Muller RP, Goddard WA
Journal of Chemical Physics 122 (1): 014105 (2005)

604.
Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption
Faglioni F, Goddard WA
Journal of Chemical Physics 122 (1): 014704 (2005)

603.
Ligand field strengths of carbon monoxide and cyanide in octahedral coordination
Hummel P, Oxgaard J, Goddard WA, Gray HB
Journal of Coordination Chemistry 58 (1): 41-45 (2005)

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
Nielson KD, van Duin ACT, Oxgaard J, Deng WQ, Goddard WA
Journal of Physical Chemistry A 109 (3): 493-499 (2005)

601.
Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies
Jacob T, Goddard WA
Journal of Physical Chemistry B109 (1): 297-311 (2005)

600.
Low-temperature STM images of methyl-terminated Si(111) surfaces
Yu HB, Webb LJ, Ries RS, Solares SD, Goddard WA, Heath JR, Lewis NS
Journal of Physical Chemistry B 109 (2): 671-674 (2005)

599.
Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment
Jang SS, Jang YH, Kim YH, Goddard WA, Flood AH, Laursen BW, Tseng HR, Stoddart JF, Jeppesen JO, Choi JW, Steuerman DW, DeIonno E, Heath JR
Journal of The American Chemical Society 127 (5): 1563-1575 (2005)

598.
A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubes
Deng WQ, Xu X, Goddard WA
Nano Letters 4 (12): 2331-2335 (2004)

597.
Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117
Jang SS, Molinero V, Cagin T, Goddard WA
Solid State Ionics 175 (1-4): 805-808 Sp. Iss. SI, (2004)

596.
Mechanisms of single-walled carbon nanotube probe-sample multistability in tapping mode AFM imaging
Solares SD, Esplandiu MJ, Goddard WA, Collier CP
Journal Of Physical Chemistry B 109 (23): 11493-11500 (2005)

595.
Fluorinated imidazoles as proton carriers for water-free fuel cell membranes
Deng WQ, Molinero V, Goddard WA
Journal of The American Chemical Society 126 (48): 15644-15645 (2004)

594.
The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number
Maiti PK, Pascal TA, Vaidehi N, Goddard WA
Nucleic Acids Research, 32 (20): 6047-6056 (2004)

593.
Accurate energies and structures for large water clusters using the X3LYP hybrid density functional
Su JT, Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (47): 10518-10526 (2004)

592.
Copolymerization studies of vinyl chloride and vinyl acetate with ethylene using a transition-metal catalyst
Boone HW, Athey PS, Mullins MJ, Philipp D, Muller R, Goddard WA
Journal of The American Chemical Society, 124 (30): 8790-8791 (2002)

591.
Reaction kinetics of a selected number of elementary processes involved in the thermal decomposition of 9-methylphenanthrene using density functional theory
de Bruin TJM, Lorant F, Toulhoat H, Goddard WA
Journal of Physical Chemistry A, 108 (46): 10302-10310 (2004)

590.
Optimization and application of lithium parameters for the reactive force field, ReaxFF Han SS, van Duin ACT, Goddard WA, Lee HM
Journal of Physical Chemistry A 109 (20): 4575-4582 (2005)

589.
Selective oxidation of CH4 to CH3OH using the Catalytica (bpym)PtCl2 catalyst: a theoretical study
Xu X, Fu G, Goddard WA, Periana RA
Natural Gas Conversion Vii Studies In Surface Science And Catalysis, 147: 499-504 (2004)

588.
Mechanism of the Stoddart-Heath bistable rotaxane molecular switch Deng WQ, Muller RP, Goddard WA
Journal of The American Chemical Society, 126 (42): 13562-13563 (2004)

587.
Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors
Belmares M, Blanco M, Goddard WA, Ross RB, Caldwell G, Chou SH, Pham J, Olofson PM, Thomas C
Journal of Computational Chemistry, 25 (15): 1814-1826 (2004)

586.
Hydrogen Storage in LiALH4: Predictions of the Crystal Structures and Reaction Mechanisms of Intermediate Phases from Quantum Mechanics
Kang JK, Lee JY, Muller RP, Goddard WA
Journal of Chemical Physics, 121(21): 10623-10633 (2004)

585.
The MPSim-Dock Hierarchical Docking Algorithm: Application to the Eight Trypsin Inhibitor Cocrystals
Cho AE, Wendel JA, Vaidehi N, Kekenes-Huskey PM, Floriano WB, Maiti PK, Goddard WA
Journal of Computational Chemistry, 26, 48-71 (2005)

584.
Density functional theory studies of the [2]Rotaxane component of the Stoddan-Heath molecular switch
Jang YH, Hwang SG, Kim YH, Jang SS, Goddard WA
Journal of The American Chemical Society, 126 (39): 12636-12645 (2004)

583.
Assessment of Handy-Cohen optimized exchange density functional (OPTX)
Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (40): 8495-8504 (2004)

582.
Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design
Solares SD, Blanco M, Goddard WA
Nanotechnology, 15: 1405-1415 (2004)

581.
Mechanistic analysis of hydroarylation catalysts
Oxgaard J, Periana RA, Goddard WA
Journal Of The American Chemical Society, 126 (37): 11658-11665 (2004)

580.
Selective oxidation of methane to methanol catalyzed, with C-H activation, by homogeneous, cationic gold
Jones CJ, Taube D, Ziatdinov VR, Periana RA, Nielsen RJ, Oxgaard J, Goddard WA
Angewandte Chemie-International Edition, 43 (35): 4626-4629 (2004)

579.
Influence of elastic deformation on single-wall carbon nanotube atomic force microscopy probe resolution
Shapiro IR, Solares SD, Esplandiu MJ, Wade LA, Goddard WA, Collier CP
Journal of Physical Chemistry B, 108 (36): 13613-13618 (2004)

578.
Prediction of vapor pressures and enthalpies of vaporization using a COSMO solvation model
Lin ST, Chang J, Wang S, Goddard WA, Sandler SI
Journal of Physical Chemistry A, 108 (36): 7429-7439 (2004)

577.
Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)
Su HB, Strachan A, Goddard WA
Physical Review B, 70 (6): Art. No. 064101 (2004)

576.
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems
Xu X, Goddard WA
Journal of Chemical Physics, 121 (9): 4068-4082 (2004)

575.
Selectivity and Specificity of Substrate Binging in Methionyl-tRNA synthetase
Datta D, Vaidehi N, Zhang DQ, Goddard WA
Protein Science, 13: 2693-2705 (2004)

574.
Predicted 3-D Structures for Mouse I7 and rat I7 Olfactory Receptors and Comparison of Predicted Odor Recognition Profiles with Experiment
Hall SE, Floriano WB, Vaidehi N, Goddard WA
Chem. Senses, 29 (7): 595-616 (2004)

573.
Structure of PAMAM dendrimers: Generations 1 through 11
Maiti PK, Cagin T, Wang GF, Goddard WA
Macromolecules, 37 (16): 6236-6254 (2004)

572.
Molecular dynamics study of a surfactant-mediated decane-water interface: Effect of molecular architecture of alkyl benzene sulfonate
Jang SS, Lin ST, Maiti PK, Blanco M, Goddard WA, Shuler P, Tang YC
Journal of Physical Chemistry B, 108 (32): 12130-12140 (2004)

571.
Thermodynamic properties of asphaltenes through computer assisted structure elucidation and atomistic simulations. 1. Bulk Arabian light asphaltenes
Diallo MS, Strachan A, Faulon JL, Goddard WA
Petroleum Science And Technology, 22 (7-8): 877-899 (2004)

570.
Agostic interactions and dissociation in the first layer of water on Pt(111)
Jacob T, Goddard WA
Journal of The American Chemical Society, 126 (30): 9360-9368 (2004)

569.
Selective Oxidation of Methane to Methanol Catalyzed, with C-H Activation, by Homogeneous, Cationic Gold
Jones CJ, Doug T, Ziatdinov VR, Periana RA, Nielsen RJ, Oxgaard J, Goddard WA
Angewandte Chemie Internatioal Edition, 43: 2-5 (2004)

568.
Calculating the Peierls energy and Peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum
Wang GF, Strachan A, Cagin T, Goddard WA
Modelling and Simulation in Materials Science and Engineering, 12 (4): S371-S389 (2004)

567.
First principles force field for metallic tantalum
Strachan A, Cagin T, Gulseren O, Mukherjee S, Cohen RE, Goddard WA
Modelling and Simulation in Materials Science and Engineering, 12 (4): S445-S459 (2004)

566.
Thermodynamic stability of Zimmerman self-assembled dendritic supramolecules from atomistic molecular dynamics simulations
Lin ST, Jang SS, Cagin T, Goddard WA
Journal of Physical Chemistry B, 108 (28): 10041-10052 (2004)

565.
Thermodynamic properties of multifunctional oxygenates in atmospheric aerosols from quantum mechanics and molecular dynamics: Dicarboxylic acids
Tong CH, Blanco M, Goddard WA, Seinfeld JH
Environmental Science & Technology, 38 (14): 3941-3949 (2004)

564.
The synthesis of symmetrical bis-1,2,5-thiadiazole ligands
Philipp DM, Muller R, Goddard WA, Abboud KA, Mullins MJ, Snelgrove RV, Athey PS
Tetrahedron Letters, 45 (28): 5441-5444 (2004)

563.
A computational model relating structure and reactivity in enantioselective oxidations of secondary alcohols by (-)-sparteine-Pd-II complexes
Nielsen RJ, Keith JM, Stoltz BM, Goddard WA
Journal Of The American Chemical Society, 126 (25): 7967-7974 (2004)

562.
Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations
Deng WQ, Goddard WA
Journal of Physical Chemistry B, 108 (25): 8614-8621 (2004)

561.
Adsorption of atomic H and O on the (111) surface of Pt3Ni alloys
Jacob T, Goddard WA
Journal of Physical Chemistry B, 108 (24): 8311-8323 (2004)

560.
A new alligator-clip compound for molecular electronics
Jacob T, Blanco M, Goddard WA
Chemical Physics Letters, 390 (4-6): 352-357 (2004)

559.
Making sense of olfaction through predictions of the 3-D structure and function of olfactory receptors
Floriano WB, Vaidehi N, Goddard WA
Chemical Senses, 29 (4): 269-290 (2004)

558.
5-formyluracil-induced perturbations of DNA function
Rogstad DK, Heo J, Vaidehi N, Goddard WA, Burdzy A, Sowers LC
Biochemistry, 43 (19): 5688-5697 (2004)

557.
New Alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation
Deng WQ, Xu X, Goddard WA
Physical Review Letters, 92 (16): art. no. 166103 (2004)

556.
Mechanisms of nonexponential relaxation in supercooled glucose solutions: the role of water facilitation
Molinero V, Cagin T, Goddard WA
Journal of Physical Chemistry A, 108 (17): 3699-3712 (2004)

555.
First principles predictions of the structure and function of G-protein-coupled receptors: Validation for bovine rhodopsin
Trabanino RJ, Hall SE, Vaidehi N, Floriano WB, Kam VWT, Goddard WA
Biophysical Journal, 86 (4): 1904-1921 (2004)

554.
Meccano on the nanoscale - A blueprint for making some of the world's tiniest machines
Flood AH, Ramirez RJA, Deng WQ, Muller RP, Goddard WA, Stoddart JF
Australian Journal of Chemistry, 57 (4): 301-322 (2004) B

553.
Dendritic chelating agents. 1. Cu(II) binding to ethylene diamine core poly(amidoamine) dendrimers in aqueous solutions
Diallo MS, Christie S, Swaminathan P, Balogh L, Shi XY, Um W, Papelis C, Goddard WA, Johnson JH
LANGMUIR, 20 (7): 2640-2651 (2004)

552.
The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists
Yashar M, Kalani S, Vaidehi N, Hall SE, Trabanino RJ, Freddolino PL, Kalani MA, Floriano WB, Kam VWT, Goddard WA
PNAS, 101 (11): 3815-3820 (2004)

551.
Bonding properties of the water dimer: A comparative study of density functional theories
Xu X, Goddard WA
Journal of Physical Chemistry A, 108 (12): 2305-2313 (2004)

550.
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
Xu X and Goddard WA
PNAS, 101 (9): 2673-2677 (2004)

549.
Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists
Freddolino PL, Kalani MYS, Vaidehi N, Floriano WB, Hall SE, Trabanino RJ, Kam VWT, Goddard WA
PNAS, 101 (9): 2736-2741 (2004)

548.
Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence
Jang SS, Molinero V, Cagin T, Goddard WA
Journal of Physical Chemistry B, 108 (10): 3149-3157 (2004)

547.
HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases
Wely B. Floriano, Nagarajan Vaidehi, Georgios Zamanakos, and William A. Goddard, III
J. Med. Chem., 47(1): 56-71 (2004)

546.
Adhesion and nonwetting-wetting transition in the Al/alpha-Al2O3 interface
Zhang Q, Cagin T, van Duin A, Goddard WA, Qi Y, Hector LG
Physical Review B, 69 (4): art. no. 045423 (2004)

545.
Efficiency of various lattices from hard ball to soft ball: Theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulation
Li YY, Lin ST, Goddard WA
Journal of The American Chemical Society, 126 (6): 1872-1885 (2004)

544.
Chemisorption of atomic oxygen on Pt(111) and Pt/Ni(111) surfaces
Jacob T, Merinov BV, Goddard WA
Chemical Physics Letters, 385 (5-6): 374-377 (2004)

543.
Ab initio calculations of the SrTiO3 (110) polar surface
Heifets E, Goddard WA, Kotomin EA, Eglitis RI, Borstel G
Physical Review B, 69 (3): art. no. 035408 (2004)

542.
M3B: A coarse grain force field for molecular simulations of malto-oligosaccharides and their water mixtures
Molinero V, Goddard WA
Journal of Physical Chemistry B, 108 (4): 1414-1427 (2004)

541.
Substituent effects and nearly degenerate transition states: Rational design of substrates for the tandem Wolff-Cope reaction
Su JT, Sarpong R, Stoltz BM, Goddard WA
Journal of the American Chemical Society, 126 (1): 24-25 (2004)

540.
Mechanism of homogeneous Ir(III) catalyzed regioselective arylation of olefins
Oxgaard J, Muller RP, Goddard WA, Periana RA
Journal of the American Chemical Society, 126 (1): 352-363 (2004)

539.
Atomistic simulations of kinks in 1/2a < 22111 > screw dislocations in bcc tantalum
Wang GF, Strachan A, Cagin T, Goddard WA
Physical Review B, 68 (22): art. no. 224101 (2003)

538.
Mechanism of Ru(II)-catalyzed olefin insertion and C-H activation from quantum chemical studies
Oxgaard J, Goddard WA
Journal of the American Chemical Society, 126 (2): 442-443 (2004)

537.
First principles calculations of the pK(a) values and tautomers of isoguanine and xanthine
Rogstad KN, Jang YH, Sowers LC, Goddard WA
Chemical Research in Toxicology, 16 (11): 1455-1462 (2003)

536.
The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
Lin ST, Blanco M, Goddard WA
Journal of Chemical Physics, 119 (22): 11792-11805 (2003)

535.
Computing approximate eigenpairs of symmetric block tridiagonal matrices
Gansterer WN, Ward RC, Muller RP, Goddard WA
Siam Journal on Scientific Computing, 25 (1): 65-85 (2003)

534.
Criteria for formation of metallic glasses: The role of atomic size ratio
Lee HJ, Cagin T, Johnson WL, Goddard WA
Journal of Chemical Physics, 119 (18): 9858-9870 (2003)

533.
Shock waves in high-energy materials: The initial chemical events in nitramine RDX
Strachan A, van Duin ACT, Chakraborty D, Dasgupta S, Goddard WA
Physical Review Letters, 91 (9): art. no. 098301 (2003)

532.
A theoretical study of the conversion of gas phase methanediol to formaldehyde
Kent DR, Widicus SL, Blake GA, Goddard WA
Journal of Chemical Physics, 119 (10): 5117-5120 (2003)

531.
The source of helicity in perfluorinated N-alkanes
Jang SS, Blanco M, Goddard WA, Caldwell G, Ross RB
Macromolecules, 36 (14): 5331-5341 (2003)

530.
The structure-activity relationships of methane mono-oxygenase mimics in alkane activation
Knops-Gerrits PPHJM, Goddard WA
Catalysis Today, 81 (2): 263-286 (2003)

529.
Cell multipole method for molecular simulations in bulk and confined systems
Zheng J, Balasundaram R, Gehrke SH, Heffelfinger GS, Goddard WA, Jiang SY
Journal of Chemical Physics, 118 (12): 5347-5355 (2003)

528.
Molecular simulation study of the c(4x2) superlattice structure of alkanethiol self-assembled monolayers on Au(111)
Zhang LZ, Goddard WA, Jiang SY
Journal of Chemical Physics, 117 (15): 7342-7349 (2002)

527.
Interaction of E-coli outer-membrane protein A with sugars on the receptors of the brain microvascular endothelial cells
Datta D, Vaidehi N, Floriano WB, Kim KS, Prasadarao NV, Goddard WA
Proteins-Structure Function and Genetics, 50, 213-221 (2003)

526.
pK(a) values of guanine in water: Density functional theory calculations combined with Poisson-Boltzmann continuum-solvation model
Jang YH, Goddard WA, Noyes KT, Sowers LC, Hwang S, Chung DS
Journal of Physical Chemistry B, 107, 344-357 (2003)

525.
Shouldering in B diffusion profiles in Si: Role of di-boron diffusion
Gyeong S. Hwang and William A. Goddard III
Applied Physics Letters, 83, 3501-3503 (2003)

524.
Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids
Peter M, Kekenes-Huskey, Nagarajan Vaidehi, Wely B. Floriano, and William A. Goddard III
The Jounal of Physical Chemistry B, 107, 11549-11557 (2003)

523.
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments
Sheng-Nian Luo, Thomas J. Ahrens, Tahir Cagin, Alejandro Strachan, William A. Goddard III and Damian C. Swift
Physical Review B, 68, 134206 (2003)

522.
Catalytic role of boron atoms in self-iinterstitial clustering in Si
Gyeong S. Hwang and William A. Goddard III
Applied Physics Letters, 83, 1047-1049 (2003)

521.
Atomistic simulations of the LaMnO3 (110) polar surface
E. A. Kotomin, E. Heifets, J. Maier and W. A. Goddard III
Physical Chemistry Chemical Physics 5, 4180-4184 (2003)

520.
Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters
Timo Jacob, Richard P. Muller, and William A. Goddard III
The Journal of Physical Chemistry B, 107, 9465-9476 (2003)

519.
Embedding method to simulate single atom adsorption: Cu on Cu(100)
T. Jacob, W. A. Goddard III, J. Anton, C. Sarpe-Tudoran, and B. Fricke
The Euopean Physical Journal D, 24, 61-64 (2003)

518.
Sugar, water and free volume networks in concentrated sucrose solutions
Valeria Molinero, Tahir Cagin, William A. Goddard III
Chemical Physics Letters, 377, 469-474 (2003)

517.
Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum
D. E. Segall, Alejandro Strachan and William A. Goddard III
Physical Review B, 68, 014104 (2003)

516.
Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations
Seung Soon Jang, Tahir Cagin, and William A. Goddard III
Journal of Chemical Physics, 119, 1843-1854 (2003)

515.
Quantum mechanical -- rapid prototyping applied to methane activation
Richard P. Muller, Dean M. Philipp, and William A. Goddard III
Topics in Catalysis, 23, 81 (2003)

514.
ReaxFF sio Reactive Force Field for Silicon and Silicon Oxide Systems
Adri C. T. van Duin, Alehandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, and William A. Goddard, III
J. Phys. Chem. A, 107, 3803 (2003)

513.
The structure-activity relationships of methane mono-oxygenase mimics in alkane activation,
Peter-Paul H. J. M. Knops-Gerrits and William A. Goddard, III
Catalysis Today, 81/2, 187 (2003)

512.
Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study
Xin Xu, Jeremy Kua, Roy A. Periana, and William A. Goddard III
Organometallics, 22, 2057 (2003)

511.
Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta - a mew criterion for designing high performance materials
Guofeng Wang, Alejandro Strachan, Tahir Cagin, and William A. Goddard III
Physical Review B, 67(14), 140101 (2003)

510.
3-D structural Modeling of Humic Acids Through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulation
Diallo, M. S.; Simpson, A.; Faulon, J. L.; Gassman, P.; Goddard, W. A. III; Johnson, J. H. Jr. and Hatcher, P. G..
Environmental Science and Technology, 37, 1783 (2003)

509.
Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes
Patrick L. Wintrode, Deqiang Zhang, Nagarajan Vaidehi, Frances H. Arnold and William A. Goddard III
J. Molec. Biol, 327, 745 (2003)

508.
Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD
Youyong Li, William A. Goddard III and N. Sanjeeva Murthy
Macromolecules, 36, 900-907 (2003)

507.
Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H7+ in solution
Joseph Casanova, David R. Kent IV, William A. Goddard III, and John D. Robert
Proc. Nat. Acad. Sci., 100, 15 (2003)

506.
Peroxone chemistry: Formation of H2O3 and ring-(HO2)(HO3) from O3/ H2O2
Xin Xu and William A. Goddard III
PNAS, 99, 15308 (2002)

505.
Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase
Pin Wang, Nagarajan Vaidehi, David A. Tirrell, and William A. Goddard III
JACS, 124, 14442 (2002)

504.
Ab initio evidence for the formation of impurity d(3z)(2)-(2)(r) holes in doped La2-xSrxCuO4
Perry JK, Tahir-Kheli J, Goddard WA
Phys. Rev. B, 65 (14): Art. No. 144501 (2002)

503.
First Principles Calculations of the Tautomers and pKa Values of 8-Oxoguanine: Implications for Mutagenicity and Repair
Yun Hee Jang, William A. Goddard III, Katherine T. Noyes, Lawrence C. Sowers, Sungu Hwang, and Doo Soo Chung
Chem. Res. Toxicol, 15, 1023 (2002)

502.
Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters
Yun Hee Jang and William A. Goddard III
J. Phys. Chem. B, 106, 5997 (2002)

501.
Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies
Yue Qi, Yang-Tse Cheng, Tahir Cagin and William A. Goddard III
Physical Review B, 66, 085420 (2002)

500.
An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic
David R. Kent, IV, Krag A. Petterson, Francois Gregoire, Ethan Snyder-Frey, Linda J. Hanely, Richard P. Muller, William A. Goddard III, and John D. Roberts.
JACS, 124, 4481 (2002)

499.
Nylon 6 Crystal Structures, Folds, and Lamellae from Theory
Youyong Li and William A. Goddard III
Macromolecules, 35, 8440 (2002)

498.
Prediction of structure and function of G protein-coupled receptors
Nagarajan Vaidehi, Wely B. Floriano, Spencer E. Hall, Peter Freddolino, Eun Jung Choi, Georgios Zamanakos, and William A. Goddard III
PNAS, 99, 12623 (2002)

497.
The MSXX Force Field for the Braium Sulfate-Water Interface
Yun Hee Jang, Xiao Yan Chang, Mario Blanco, Sungu Hwang, Yongchun Tang, Patrick Shuler, and William A. Goddard III
J. Phys. Chem. B, 106, 9951 (2002)

496.
Methane Activation by Transition-Metal Oxides, MO (M=Cr, Mo, W; x=1,2,3)
Xin Xu, F. Faglioni, and William A. Goddard III
J. Phys. Chem A, 106, 7171 (2002)

495.
Molecular dynamics modeling of stishovite
Sheng-Nian Luo, Tahir Cagin, Alejandro Strachan, William A. Goddard III and Thomas J. Ahrens
Earth and Planetary Science Letters, 202, 147 (2002)

494.
The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
William A. Goddard III, Qingsong Zhang, Mustafa Uludogan, Alejandro Strachan, Tahir Cagin
Fundamental Physics of Ferroelectrics 2002, 45-55, edited by R. E. Cohen

493.
A multiscale approach for modeling crystalline solids
Alberto M. Cuitino, Laurent Stainier, Guofeng Wang, Alejandro Strachan, Tahir Cagin, William A. Goddard and Michael Ortiz
Journal of Computer-Aided Materials Design, 8, 127 (2001)

492.
An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Euilibria of Butancedinitrile
David R. Kent, IV, Neelendu Dey, Fredric Davidson, Francoise Gregoire, Krag A. Petterson, William A. Goddard III and John D. Roberts
JACS, 124, 9318 (2002)

491.
Ab-initio studies of pressure induced phase transition inBaO
Mustafa Uludogan, Tahir Cagin, Alejandro Strachan and William A. Goddard
Journal of Computer-Aided Materials Design, 8, 193 (2001)

490.
A detailed model for the decomposition of nitramines: RDX and HMX
Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta and William A. Goddard
Journal of Computer-Aided Materials Design, 8, 203 (2001)

489.
Kinks in the a/2<111> screw dislocation in Ta
Guofeng Wang, Alejandro Strachan, Tahir Cagin and William A. Goddard
Journal of Computer-Aided Materials Design, 8, 117 (2001)

488.
Crack propagation in a Tantalum nano-slab
Alejandro Strachan, Tahir Cagin and William A. Goddard III
Journal of Computer-Aided Materials Design, 8, 151 (2001)

487.
Viscosities of liquid metal alloys from nonequilibrium molecular
Yue Qi, Tahir Cagin, Yoshitaka Kimura and William A. Goddard III
Journal of Computer-Aided Materials Design, 8, 223 (2001)

486.
MPiSIM: Massively parallel simulation tool for metallic system
Yue Qi, Tahir Cagin and William A. Goddard III
Journal of Computer-Aided Materials Design, 8, 185 (2001)

485.
Diffusion of the Diboron Pair in Silicon
Gyeong S. Hwang and William A. Goddard III *
Phys. Rev. Lett., 89, 0555901 (2002)

484.
Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosine
Deqiang Zhang, Nagarajan Vaidehi, William A. Goddard III, Joseph F. Danzer, and Derek Debe
PNAS, 99, 6579 (2002)

483.
The Gas Phase Reaction of Singlet Dioxygen with Water, a Water Catalyzed Mechanism
Xin Xu, Rick P. Muller, and William A. Goddard III
PNAS, 99, 3376 (2002)

482.
Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation
Francesco Faglioni, Mario Blanco, William A. Goddard III, and Dennis Saunders
J. Phys. Chem. B, 106, 1714 (2002)

481.
Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen
Deepshikha Datta, Nagarajan Vaidehi, Xin Xu, William A. Goddard III
PNAS, 99, 2636 (2002)

480.
Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses
H. J. Lee, Y. Qi, T. Cagin, A. Strachan, W. A. Goddard and W. L. Johnson
MRS Fall 2000 Proceedings, 622, Wide-Bandgap Electronic Devices Editors R. J. Shul, F. Ren, M. Murakami, and W. Pletschen (2000)

479.
Atomistic Simulation of kinks for 1/2 a <111> screw Dislocation in Ta
G. F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III
MRS Spring 2001 Proceedings "Materials Theory and Modeling-Bridging Over Multiple-Length and Time Scales", Eds. V. Bulatov, F. Cleri, L. Colombo, L. Lewis and N. Mousseau (2001)

478.
Valence Bond Theory
Richard P. Muller, William A. Goddard III
Encyclopedia of Physical Science and Technology, Associated Press, 3rd Edition, 17, 411 (2002)

477.
Stability and Thermodynamics of the PtCI2 Type Catalyst for Activating Methane to Methanol: A Computational Study
Jeremy Kua, Xin Xu, Roy A. Periana, and William A. Goddard III
Organometallics, 21, 511 (2001)

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.
Diallo, M.S., Faulon, J.; Goddard, W. A. III. and Johnson, J H. Jr.
Humic Substances: Structures, Models and Functions (Book) Special Publication 273, pp221-237. Editors: G. Davies and E. A. Ghabbour, Publisher: Royal Society of Chemistry (2001)

475.
First Principles Multiscale Modeling of Physico-Chemical Aspects of Tribology
William A. Goddard III*, Tahir Cagin, Yue Qi, Yanhua Zhou, and Jianwei Che
Tribology Research: From Model Experiment to Industrial Problem, (Book) pp15-33
Editors: G. Dalmaz, A.A. Lubrecht, D. Dowson, M. Priest, Elsevier, Amsterdam, (2001)

474.
Thermochemistry of Silicic Acid Deprotonation: Comparison of Gas- Phase and Solvated DFT Calculations to Experiment
Sefcik, J., Goddard, W.A. III
Geomchimica et Cosmochimica Acta, 65, Issue 24, (2001)

473.
Conformational Analysis of Aqueous Pullulan Oligomers: An Effective Computational Approach
J. H. -Y. Liu, K. A. Brameld, D. A. Brant, and W. A. Goddard III
Polymer, 43:(2) 509-516 JAN 2002

472.
Gas phase and surface kinetic processes in polycrystalline silicon hot-wire chemical vapor deposition
Holt JK, Swiatek M, Goodwin DG, R. Muller, William A. Goddard III and HA Atwater
THIN SOLID FILMS 395: (1-2) 29-35 SEP 3 2001

471.
ReaxFF: A Reactive Force Field for Hydrocarbons
A.C.T. van Duin, S. Dasgupta, F. Lorant and W. A. Goddard III
J. Phys. Chem. A, 105: (41) 9396-9409 OCT 18 2001

470.
Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite
Sungu Hwang, M. Blanco, and W. A. Goddard III
J. Phy. Chem. B, Vol. 105, Number 44, pp10746-10752 (2001)

469.
Atomic-Level Simulation and Modeling of Biomacromoleculars
Nagarajan Vaidehi and William A. Goddard III
Computational Modeling of Genetic and Biochemical Networks (Book), Chapter 6, pp 161 - 188 (2001) Editor: James M. Bower and Hamid Bolouri Publisher: The MIT Press

468.
Structural and dynamics properties of hexadecane lubricants under shear flow in a confined geometry
Y. Zhou, T. Cagin, E. S. Yamaguchi, A. Ho, R. Frazier, Y. Tang and W. A. Goddard III
Am. Chem. Soc. Symposium Series 789, Solid-Liquid Interface Theory, Chapter 12, pp 158-177 (2001) Editor: J. Woods Halley Publisher: Oxford University Press

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, LJ Lauhon, W. Ho and W. A. Goddard
JOURNAL OF CHEMICAL PHYSICS, Vol 115, Iss 12, pp 5620-5624 (2001)

466.
Antibody catalysis of the oxidation of water
P. Wentworth; LH Jones, AD Wentworth, XY Zhu, NA Larsen, IA Wilson, X. Xu, W. A. Goddard III, KD Janda, A. Eschenmoser and RA Lerner
SCIENCE 2001, Vol 293, Iss 5536, pp 1806-1811 (2001)

465.
Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers
W. A. Goddard III, T. Cagin, M. Blanco, N. Vaidehi, S. Dasgupta, W. Floriano, M. Belmares, J. Kua, G. Zamanakos, S. Kashihara, M. Iotov and GH Gao
Computational and theoretical polymer science, Vol 11, Iss 5, pp 329-343 (2001)

464.
Multiscale modeling and simulation methods with applications to dendritic polymers
T. Cagin, GF Wang, R. Martin, G. Zamanakos, N. Vaidehi, DT Mainz and W. A. Goddard III
Computational and theoretical polymer science, Vol 11, Iss 5, pp 345-346 (2001)

463.
Methane activation on Methane Mono-Oxygenase mimics
PPHJM Knops-Gerrits, A. Fukuoka and W. A. Goddard III
Journal of Inorganic Biochemistry, Vol 86, Iss 1, pp 297-297 (2001)

462.
Ab initio investigation of ethane dissociation using generalized transition state theory
F. Lorant, F. Behar, W. A. Goddard III and YC Tang
Journal of Physical Chemistry A, Vol 105, Iss 33, pp 7896-7904 (2001)

461.
Chelators for radioimmunotherapy: 1. NMR and ab initio calculation studies on 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclodedecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxymethyl)-1,4,7,10-tetraazacyclodedecane (DO4Pr)
DA Keire, Yunhee Jang, L. Li, S. Dasgupta, W. A. Goddard III and JE Shively
Inorganic Chemistry, Vol 40, Iss17, pp 4310-4318 (2001)

460.
Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations
Yunhee Jang and W. A. Goddard III
Topics in Catalysis, Vol 15, Iss 2-4, pp 273-289 (2001)

459.
Melting and crystallization in Ni nanoclusters: The mesoscale regime
Y. Qi, Cagin T, Johnson WL and W. A. Goddard III
Journal of Chemical Physics, Vol 115, Iss 1, pp 385-394 (2001)

458.
Molecular Dynamics Simulations of 1/2 a (111) Screw Dislocation in Ta
G. F. Wang, A. Strachan, T. Cagin, and W. A. Goddard III
Mat. Sci. and Engrg. A 309, 133 (2001)

457.
Large Scale Atomistic Simulations of Screw Dislocation Structure, Annihilation and Cross-Slip in FCC Ni
Y. Qi, A. Strachan, T. Cagin, and W. A. Goddard III
Mat. Sci. and Engrg. A 309, 156 (2001)

456.
The MS-Q Force Field for Clay Minerals: Application to Oil Production
S. Hwang, M. Blanco, E. Demiralp, T. Cagin, and W. A. Goddard III
J. Phys. Chem. B 105, 4122 (2001)

455.
Antiferromagnetic Band Structure of La2CuO4: Becke-3-Lee-Yang-Parr Calculations
J. K. Perry, J. Tahir-Kheli, and W. A. Goddard III
Phys. Rev. B 63, 144510 (2001)

454.
Reply to Comment on Phase Diagram of MgO from Density-Functional Theory and Molecular Dynamics Simulations
A. Strachan, T. Cagin, and W. A. Goddard III
Phys. Rev. B 63, 096102 (2001)

453.
Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities
H. Arakawa, M. Aresta, J. N. Armor, M. A. Barteau, E. J. Beckman, A. T. Bell, J. E. Bercaw, C. Creutz, E. Dinjus, D. A. Dixon, K. Domen, D. L. DuBois, J. Eckert, E. Fujita, D. H. Gibson, W. A. Goddard, D. W. Goodman, J. Keller, G. J. Kubas, H. H. Kung, J. E. Lyons, L. E. Manzer, T. J. Marks, K. Morokuma, K. M. Nicholas, R. Periana, L. Que, J. Rostrup-Nielson, W. M. H. Sachtler, L. D. Schmidt, A. Sen, G. A. Somorjai, P. C. Stair, B. R. Stults, and W. Tumas
Chem. Rev. 101, 953 (2001)

452.
CF2XCF2X and CF2XCF$_2 \cdot$ Radicals (X = Cl, Br, I): Ab Initio and DFT Studies and Comparison with Experiments
H. Ihee, J. Kua, W. A. Goddard III, and A. H. Zewail
J. Phys. Chem. A 105, 3623 (2001)

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, and W. A. Goddard III
J. Phys. Chem. A 105, 1302 (2001)

450.
Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine
Y. Tang, G. Ghirlanda, N. Vaidehi, J. Kua, D. T. Mainz, W. A. Goddard III, W. F. DeGrado, and D. A. Tirrell
Biochem. 40, 2790 (2001)

449.
Methane Partial Oxidation in Iron Zeolites: Theory versus Experiment
P. P. Knops-Gerrits and W. A. Goddard III
J. Mol. Catal. A 166, 135 (2001)

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, and W. A. Goddard III
J. Mol. Catal. A 166, 3 (2001)

447.
Advanced Simulation of Materials and Catalysts
M. Witko, P. P. Knops-Gerrits, R. Millini, and W. A. Goddard III
J. Mol. Catal. A 166, 1 (2001)

446.
Critical Behavior in Spallation Failure of Metals
A. Strachan, T. Cagin, and W. A. Goddard III
Phys. Rev. B 63, 060103 (2001)

445.
First Principles Calculation of pKa Values for 5-Substituted Uracils
Y. H. Jang, L. C. Sowers, T. Cagin, and W. A. Goddard III
J. Phys. Chem. A 105, 274 (2001)

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, and J. L. Beauchamp
J. Am. Chem. Soc. 122, 9201 (2000)

443.
Molecular Mechanisms Underlying Differential Odor Responses of a Mouse Olfactory Receptor
W. B. Floriano, N. Vaidehi, W. A. Goddard III, M. S. Singer, and G. M. Shepherd
Proc. Natl. Acad. Sci. USA 97, 10712 (2000)

442.
Thermal Conductivity of Diamond and Related Materials from Molecular Dynamics Simulations
J. Che, T. Cagin, W. Deng, and W. A. Goddard III
J. Chem. Phys. 113, 6888 (2000)

441.
Stabilization of $\alpha$-Helices by Dipole-Dipole Interactions within $\alpha$-Helices
C. Park and W. A. Goddard III
J. Phys. Chem. B 104, 7784 (2000)

440.
Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water
C. J. La Francois, Y. H. Jang, T. Cagin, W. A. Goddard III, and L. C. Sowers
Chem. Res. Toxicol. 13, 462 (2000)

439.
QM(DFT) and MD Studies on Formation Mechansims of C60 Fullerenes
X. Hua, T. Cagin, J. Che, and W. A. Goddard III
Nanotech. 11, 85 (2000)

438.
Molecular Modelling of Dendrimers for Nanoscale Applications
T. Cagin. G. Wang, R. Martin, N. Breen, and W. A. Goddard III
Nanotech. 11, 77 (2000)

437.
Thermal Conductivity of Carbon Nanotubes
J. Che, T. Cagin, and W. A. Goddard III
Nanotech. 11, 65 (2000)

436.
Theoretical Simulations of Surface Relaxation for Perovskite Titanates
E. A. Kotomin, E. Heifets, W. A. Goddard III, P. W. M. Jacobs, and G. Borstel
In Defects and Surface-Induced Effects in Advanced Perovskites, G. Borstel, A. Krumins, and D. Millers, Editors (2000 Kluwer Academic Publishers), pp. 209-220

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, and W. A. Goddard III
In Asphaltenes and Asphalts, 2. Developments in Petroleum Science, 40B, T. F. Yen and G. V. Chilingarian, Editors (Elsevier Science B. V. 2000) Chapter 5, pp. 103-127

434.
Critical Points and Random Events that Shaped the Early Career of William A. Goddard III
W. A. Goddard III
J. Phys. Chem. A 104, 2147 (2000)

433.
Molecular Dynamics Simulation on Commodity Shared-Memory Multiprocessor Systems with Lightweight Multithreading
J. Thornley, M. Hui, H. Li, T. Cagin, and W. A. Goddard III
In Proceedings of the High Performance Computing Symposium, (San Diego, California, April 1999), A. Tentner, Editor (The Society for Computer Simulation International), pp. 17-24

432.
Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-m(CH3)m with m = 1,2,3 and $m \leq n$ on Pt, Ir, Os, Pd, Rh, and Ru
J. Kua, F. Faglioni, and W. A. Goddard III
J. Am. Chem. Soc. 122, 2309 (2000)

431.
Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors
Y. Zhou, S. Jiang, T. Cagin, E. S. Yamaguchi, R. Frazier, A. Ho, Y. Tang, and W. A. Goddard III
J. Phys. Chem. A 104, 2508 (2000)

430.
Solvent Effects on the Secondary Structures of Proteins
C. Park, M. J. Carlson, and W. A. Goddard III
J. Phys. Chem. A 104, 2498 (2000)

429.
The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling
P-P. Knops-Gerrits, H. Toufar, X-Y. Li, P. Grobet, R. A. Schoonheydt, P. A. Jacobs, and W. A. Goddard III
J. Phys. Chem. A 104, 2410 (2000)

428.
Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations
N. Vaidehi and W. A. Goddard III
J. Phys. Chem. A 104, 2375 (2000)

427.
The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-Triazine), an ab Initio Study
D. Chakraborty, R. P. Muller, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. A 104, 2261 (2000)

426.
Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts
T. Yamasaki, D. T. Mainz, and W. A. Goddard III
J. Phys. Chem. A 104, 2221 (2000)

425.
A Virtual Test Facility for Simulating the Dynamic Response of Materials
M. Aivazis, W. A. Goddard, D. Merion, M. Ortiz, J. Pool, and J. Shepherd
Comp. Sci. and Engrg. 2, 42 (2000)

424.
Phase Diagram of MgO from Density-Functional Theory and Molecular Dynamics Simulations
A. Strachan, T. Cagin, and W. A. Goddard III
Phys. Rev. 60, 15084 (1999)

423.
Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite
C. L. Claypool, F. Faglioni, A. J. Matzger, W. A. Goddard III, and N. S. Lewis
J. Phys. Chem. B. 103, 9690 (1999)

422.
First Principles Prediction of Protein Folding Rates
D. A. Debe and W. A. Goddard III
J. Mol. Biol. 294, 619 (1999)

421.
Oxidation of Methanol on Second and Third Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells
J. Kua and W. A. Goddard III
J. Am. Chem. Soc. 121, 10928 (1999)

420.
Deformation Behavior of FCC Crystalline Metallic Nanowires Under High Strain Rates
Y. Qi, H. Ikeda, T. Cagin, K. Samwer, W. L. Johnson, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 554, 367 (1999)

419.
Calculation of Mechanical Thermodynamic and Transport Properties of Metallic Glass Formers
T. Cagin, Y. Kimura, Y. Qi, H. Li, H. Ikeda, W. J. Johnson, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 554, 43 (1999)

418.
Diamond and Polycrystalline Diamond for MEMS Applications: Simulations and Experiments
T. Cagin, J. Che, M. N. Gardos, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 546, 109 (1999)

417.
Tunneling Mechanism Implications from an Scanning Tunneling Microscopy Study of H3C(CH2)15HC=C=CH(CH2)15CH3 on Graphite and C14H29OH on MoS2
C. L. Claypool, F. Faglioni, W. A. Goddard III, and N. S. Lewis
J. Phys. Chem. B 103, 7077 (1999)

416.
Novel Algorithms for Massively Parallel, Long-Term, Simulation of Molecular Dynamics Systems
A. Fijany, T. Cagin, A. Jaramillo-Botero, and W. A. Goddard III
Adv. Eng. Software 29, 441 (1998)

415.
Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures
N. T. Huff, E. Demiralp, T. Cagin, and W. A. Goddard III
J. Non-Cryst. Solids 253, 133 (1999)

414.
Studies of Fullerenes and Carbon Nanotubes by an Extended Bond Order Potential
J. Che, T. Cagin, and W. A. Goddard III
Nanotech. 10, 263 (1999)

413.
Recent Advances in Simulation of Dendritic Polymers
T. Cagin, P. J. Miklis, G. Wang, G. Zamanakos, R. Martin, H. Li, D. T. Mainz, V. Nagarajan, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 543, 299 (1999)

412.
Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X=F,Cl,Br,I): Ab Initio Studies
H. Ihee, A. H. Zewail, and W. A. Goddard III
J. Phys. Chem. A 103, 6638 (1999)

411.
Simulation of Thermal Stability and Friction: A Lubricant Confined Between Monolayers of Wear Inhibitors on Iron Oxide
T. Cagin. Y. Zhou, E. S. Yamaguchi, R. Frazier, A. Ho, Y. Tang, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 543, 79 (1999)

410.
Atomic-Level Simulation and Modeling of Biomacromolecules
N. Vaidehi and W. A. Goddard III
In Computational Modeling of Genetic and Biochemical Networks, Chapter 6, J. Bower and H. Bolouri Editors (MIT Press, 2001) pp 161-188.

409.
Computational Materials Chemistry at the Nanoscale
T. Cagin, J. Che, Y. Qi, Y. Zhou, E. Demiralp, G. Gao, and W. A. Goddard III
J. Nanoparticle 1, 51 (1999)

408.
Simulation and Experiments on Friction and Wear of Diamond: A Material for MEMS and NEMS Application
T. Cagin, J. Che, M. N. Gardos, A. Fijany, and W. A. Goddard III
Nanotech. 10, 278 (1999)

407.
Mechanism and Energetics for Complexation of 90Y with 1,4,7,10-Tetraazacyclododec-ane-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, and W. A. Goddard III
J. Am. Chem. Soc. 121, 6142 (1999)

406.
Generalized Extended Empirical Bond-Order Dependent Force Fields Including Nonbond Interactions
J. Che, T. Cagin, and W. A. Goddard III
Theor. Chem. Acc. 102, 346 (1999)

405.
Protein Fold Determination from Sparse Distance Restraints: The Restrained Generic Protein Direct Monte Carlo Method
D. A. Debe, M. J. Carlson, J. Sadanobu, S. I. Chan, and W. A. Goddard III
J. Phys. Chem. B. 103, 3001 (1999)

404.
Strain Rate Induced Amorphization in Metallic Nanowires
H. Ikeda, Y. Qi, T. Cagin, K. Samwer, W. L. Johnson, and W. A. Goddard III
Phys. Rev. Lett. 82, 2900 (1999)

403.
GVB-RP: A Reliable MCSCF Wave Function for Large Systems
F. Faglioni and W. A. Goddard III
Intl. J. Quantum Chem. 73, 1 (1999)

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 Strengths
K. C. Crellin, J. L. Beauchamp, W. A. Goddard III, S. Geribaldi, and M. Decouzon
Intl. J. Mass Spectro. 182/183, 121 (1999)

401.
Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass
E. Demiralp, T. Cagin, and W. A. Goddard III
Phys. Rev. Lett. 82, 1708 (1999)

400.
The Topomer-Sampling Model of Protein Folding
D. A. Debe, M. J. Carlson, and W. A. Goddard III
Proc. Natl. Acad. Sci. 96, 2596 (1999)

399.
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, and W. A. Goddard III
Comp. Mater. Sci. 14, 135 (1999)

398.
Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions
M. S. Diallo, L. Balogh, A. Shafagati, J. H. Johnson Jr., W. A. Goddard III, and D. A. Tomalia
Environ. Sci. & Tech. 33, 820 (1999)

397.
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 and W. A. Goddard III
J. Am. Chem. Soc. 121, 985 (1999)

396.
Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals: Cu-Ag and Cu-Ni
Y. Qi, T. Cagin, Y. Kimura, and W. A. Goddard III
Phys. Rev. B 59, 3527 (1999)

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 III, and T. G. Spiro
J. Am. Chem. Soc. 120, 12791 (1998)

394.
Chemisorption of Organics on Platinum: Part II. Chemisorption of C2Hx and CHx on Pt(111)
J. Kua and W. A. Goddard III
J. Phys. Chem. 102, 9492 (1998)

393.
Chemisorption of Organics on Platinum: Part I. The Interstitial Electron Model
J. Kua and W. A. Goddard III
J. Phys. Chem. 102, 9481 (1998)

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, and W. A. Goddard III
Prot. Sci. 7, 2301 (1998)

391.
Molecular Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon Pump
T. Cagin, A. Jaramillo-Botero, G. Gao, and W. A. Goddard III
Nanotech. 9, 143 (1998)

390.
Energetics, Structure, Mechanical, and Vibrational Properties of Single-Walled Carbon Nanotubes
G. Gao, T. Cagin, and W. A. Goddard III
Nanotech. 9, 184 (1998)

389.
A Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex Molecular Dynamics Systems
A. Fijany, T. Cagin, A. Jaramillo-Botero, and W. A. Goddard III
in Parallel Computing: Fundamentals, Applications and New Directions, E. H. D'Hol-lander, G. R. Joubert, F. J. Peters, and U. Tottenberg Editors, pp. 505 (1998)

388.
Conformational Equilibra 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, and J. D. Roberts
J. Am. Chem. Soc. 120, 7537 (1998)

387.
Kinetic Steps for Alpha Helix Formation
R. A. Bertsch, N. Vaidehi, and W. A. Goddard III
Proteins 33, 343 (1998)

386.
Efficient Monte Carlo Method for Free Energy Evaluation of Polymer Chains
J. Sadanobu and W. A. Goddard III
Fluid Phase Equilibria 144, 415 (1998)

385.
Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures
N. T. Huff, E. Demiralp, T. Cagin, and W. A. Goddard III
XVIII Intl. Congress on Glass Proc., M. K. Choudhary, N. T. Huff, and C. H. Drummond III Editors, pp 61 (1998)

384.
New Interatomic Potentials for Silica
E. Demiralp, T. Cagin, N. T. Huff, and W. A. Goddard III
XVIII Intl. Congress on Glass Proc., M. K. Choudhary, N. T. Huff, and C. H. Drummond III Editors, pp 11 (1998)

383.
Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals
G. Gao, T. Cagin, and W. A. Goddard III
Phys. Rev. Lett. 80, 5556 (1998)

382.
Substrate Assistance in the Mechanism of Family 18 Chitinases: Theoretical Studies of Potential Intermediates and Inhibitors
K. A. Brameld, W. D. Shrader, B. Imperiali, and W. A. Goddard III
J. Mol. Biol. 280, 913 (1998)

381.
Pressure Induced Phase Transformations in Silica
T. Cagin, E. Demiralp, and W. A. Goddard III
in Microscopic Simulation of Interfacial Phenomena in Solids and Liquid, Materials Research Society Symposium Series 492, S. R. Phillpot, P. D. Bristowe, D. G. Stroud, and J. R. Smith Editors, pg. 287 (1998)

380.
Substrate Distortion to a Boat Conformation at Subsite -1 is Critical in the Mechanism of Family 18 Chitinases
K. A. Brameld and W. A. Goddard III
J. Am. Chem. Soc. 120, 3571 (1998)

379.
Correlation Analysis of Chemical Bonds
T. Yamasaki and W. A. Goddard III
J. Phys. Chem. 102, 2919 (1998)

378.
The Role of Enzyme Distortion in the Single Displacement Mechanism of Family 19 Chitinases
K. A. Brameld and W. A. Goddard III
Proc. Natl. Acad. Sci. 95, 4276 (1998)

377.
Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors
E. Demiralp and W. A. Goddard III
J. Phys. Chem. 102, 2466 (1998)

376.
Activated Complex Theory of Barite Scale Control Processes
M. Blanco. Y. Tang, P. Shuler, and W. A. Goddard III
J. Mol. Engrg. 7, 491 (1997)

375.
Fluorination of Diamond - C4F9I and CF3I Photochemistry on Diamond (100)
V. S. Smentkowski, J. T. Yates Jr., X. Chen, and W. A. Goddard III
Surf. Sci. 370, 209 (1997)

374.
Conduction Properties of the Organic Superconductor $\kappa$-(BEDT-TTF2Cu(NCS)2 Based on Hubbard-unrestricted-Hartree-Fock Band Calculations
E. Demiralp and W. A. Goddard III
Phys. Rev. B 56, 907 (1997)

373.
Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors
E. Demiralp and W. A. Goddard III
J. Phys. Chem. A 101, 8128 (1997)

372.
The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide
S. Jiang, R. Frazier, E. S. Yamaguchi, M. Blanco, S. Dasgupta, Y. Zhou, T. Cagin, Y. Tang, and W. A. Goddard III
J. Phys. Chem. B 101, 7702 (1997)

371.
Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from Ab Initio Quantum Mechnical Calculations (LMP2/cc-pVTZ)
K. Brameld, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. B 101, 4851 (1997)

370.
Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box
P. Miklis, T. Cagin, and W. A. Goddard III
J. Am. Chem. Soc. 119, 7458 (1997)

369.
Ab Initio Derived Spectroscopic Quality Force Fields for Molecular Modeling and Dynamics
S. Dasgupta, K. A. Brameld, C.-F. Fan, and W. A. Goddard III
Spectrochimica Acta Part A 53, 1347 (1997)

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, and R. A. Marcus
J. Phys. Chem. B 101, 5978 (1997)

367.
Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite
F. Faglioni, C. L. Claypool, N. S. Lewis, and W. A. Goddard III
J. Phys. Chem. B 101, 5996 (1997)

366.
Fast Ewald Sums for General van der Waals Potentials
Z-M. Chen, T. Cagin, and W. A. Goddard III
J. Comp. Chem. 18, 1365 (1997)

365.
Generalized Generalized Gradient Approximation: An Improved Density-Functional Theory for Accurate Orbital Eigenvalues
X. Hua, X. Chen, and W. A. Goddard III
Phys. Rev. B. 55, 103 (1997)

364.
Influences of Binding Transitions on the Homogeneous Nucleation of Mercury
R. B. McClurg, R. C. Flagan, and W. A. Goddard III
In NanoStructured Materials, Vol. 9 (Elsevier Science Ltd., 1997) pp. 53-61

363.
The Hindered Rotor Density-of-States Interpolation Function
R. B. McClurg, R. C. Flagan, and W. A. Goddard III
J. Chem. Phys. 106, 6675 (1997)

362.
The Continuous Configurational Boltzmann Biased Direct Monte Carlo Method for Free Energy Properties of Polymer Chains
J. Sadanobu and W. A. Goddard III
J. Chem. Phys. 106, 6722 (1997)

361.
The Pentamer Channel Stiffening Model for Drug Action on Human Rhinovirus HRV-1A
N. Vaidehi and W. A. Goddard III
Proc. Natl. Acad. Sci. 94, 2466 (1997)

360.
MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation)
E. Demiralp, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. 101, 1975 (1997)

359.
Nonthermally Accessible Phase for CO on the Si(100) Surface
D. Hu, W. Ho, X. Chen, S. Wang, and W. A. Goddard III
Phys. Rev. Lett. 78, 1178 (1997)

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, and W. A. Goddard III
J. Comp. Chem. 18, 501 (1997)

357.
Mechanism of Atmospheric Photooxidation of Aromatics - A Theoretical Study
J. M. Andino, J. N. Smith, R. C. Flagan, W. A. Goddard III, and J. H. Seinfield
J. Phys. Chem. 100, 10967 (1996)

356.
Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters
S. Ramachandran, B-L. Tsai, M. Blanco, H. Chen, Y. Tang, and W. A. Goddard III
J. Phys. Chem. 101, 83 (1997)

355.
Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines
S. Ramachandran, B-L. Tsai, M. Blanco, H. Chen, Y. Tang, and W. A. Goddard III
Langmuir 121, 6419 (1996)

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, and S. Stevenson
Surf. Rev. Lett. 3, 765 (1996)

353.
Crystal Structures and Properties of Nylon Polymers from Theory
S. Dasgupta, W. B. Hammond, and W. A. Goddard III
J. Am. Chem. Soc. 118, 12291 (1996)

352.
Evidence of Hexatic Phase Formation in Two-Dimensional Lennard-Jones Binary Arrays
M. Li, W. L. Johnson, and W. A. Goddard III
Phys. Rev. 54, 67 (1996)

351.
Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from Ab Initio Quantum Chemistry
S. Jiang, S. Dagsupta, M. Blanco, R. Frazier, E. S. Yamaguchi, Y. Tang, and W. A. Goddard III
J. Phys. Chem. 100, 15760 (1996)

350.
The Self-Assembled Monolayer Mechanism of Corrosion Inhibition for Iron Surfaces
S. Ramachandran, B. L. Tsai, M. Blanco, H. J. Chen, Y. Tang, and W. A. Goddard III
in New Techniques for Characterizing Corrosion and Stress Corrosion, The Minerals, Metals & Materials Society, R. H. Jones and D. R. Baer Editors, pp. 117 (1996)

349.
Thermodynmaic Properties and Homogeneous Nucleation Rates for Surface-Melted Physical Clusters
R. B. McClurg, R. C. Flagan, and W. A. Goddard III
J. Chem. Phys. 105, 7648 (1996)

348.
Constant Temperature Constrained Molecular Dynamics: The Newton-Euler Inverse Mass Operator Method
N. Vaidehi, A. Jain, and W. A. Goddard III
J. Phys. Chem. 100, 10508 (1996)

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, and W. A. Goddard III
Chem. Phys. Lett. 257, 224 (1996)

345.
Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes
C-H. Kiang and W. A. Goddard III
Phys. Rev. Lett. 76, 2515 (1996)

344.
Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam
C-H. Kiang, W. A. Goddard III, R. Beyers, and D. S. Bethune
J. Phys. Chem. 100, 3749 (1996)

343.
Atomistic Structure for Self-Assembled Monolayers of Alkanethiols on Au(111) Surfaces
J. J. Gerdy and W. A. Goddard III
J. Am. Chem. Soc. 118, 3233 (1996)

342.
Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization?
C. Park, J. L. Campbell, and W. A. Goddard III
J. Am. Chem. Soc. 118, 4235 (1996)

341.
The Hessian Biased Singular Value Decomposition Method for Optimization and Analysis of Force Fields
S. Dasgupta, T. Yamasaki, and W. A. Goddard III
J. Chem. Phys. 104, 2898 (1996)

340.
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, and W. A. Goddard III
Chem. Phys. Lett. 247, 359 (1995) CN 9145

339.
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, and W. A. Goddard III
Phys. Rev. B 53, 1377 (1996) CN 9043

338.
Dual-Space Approach for Density-Functional Calculations of Two- and Three-Dimensional Crystals Using Gaussian Basis Functions
X. J. Chen, J-M. Langlois, and W. A. Goddard III
Phys. Rev. B 52, 2348 (1995) CN 9042

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 III, and J. A. Shelnutt
J. Am. Chem. Soc. 117, 11085 (1995)

336.
Prediction of Polyelectrolyte Polypeptide Structures using Monte Carlo Conformational Search Methods with Implicit Solvation Modeling
J. S. Evans, S. I. Chan, and W. A. Goddard III
Protein Sci. 4, 2019 (1995) CN 9057

335.
Hessian Biased Force Field for Polysilane Polymers
C. B. Musgrave, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. 99, 13321 (1995) CN 9041

334.
Dielectric Properties of Poly(vinylidene fluoride) From Molecular Dynamics Simulations
N. Karasawa and W. A. Goddard III
Macromolecules 28, 6765 (1995) CN 9009

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, and W. A. Goddard III
Chem. Phys. Lett. 242, 543 (1995) CN 9013

332.
Electron-Transfer Boat-Vibration Mechanism for Superconductivity in Organic Molecules Based on BEDT-TTF
E. Demiralp, S. Dasgupta, and W. A. Goddard III
J. Am. Chem. Soc. 117, 8154 (1995) CN 9008

331.
Catalytic Effects on Heavy Metals on the Growth of Carbon Nanotubes and Nanoparticles
C-H. Kiang, W. A. Goddard III, R. Beyers, J. R. Salem, and D. S. Bethune
J. Phys. Chem. Solids 57, 35 (1995)

330.
Polarization Effects in the AgBr Interactions Potentials
C-H. Kiang and W. A. Goddard III
J. Phys. Chem. 99, 14334 (1995)

329.
Carbon Nanotubes with Single-Layer Walls
C-H. Kiang, W. A. Goddard III, R. Beyers, and D. S. Bethune
Carbon 33, 903 (1995)

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, and D. S. Bethune
Mat. Res. Soc. Symp. Proc. 359, 69 (1995)

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, and W. A. Goddard III
J. Vac. Sci. Technol. B 13, 1715 (1995) CN 9044

326.
De novo Prediction of Polypeptide Conformations Using Dihedral Probability Grid Monte Carlo Methodology
J. S. Evans, A. M. Mathiowetz, S. I. Chan, and W. A. Goddard III
Protein Sci. 4, 1203 (1995)

325.
Building Proteins from $C_{\alpha}$ Coordinates Using the Dihedral Probability Grid Monte Carlo Method
A. M. Mathiowetz and W. A. Goddard III
Protein Sci. 4, 1217 (1995)

324.
Prediction of New Donors for Organic Superconductors
E. Demiralp and W. A. Goddard III
Syn. Metals 72, 297 (1995) CN 9018

323.
Stabilizing the Boat Conformation of Cyclohexane Rings
S. Dasgupta, Y. Tang, J. M. Moldowan, R. M. K. Carlson, and W. A. Goddard III
J. Am. Chem. Soc. 117, 6532 (1995) CN 9021

322.
Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA
C. Park, J. L. Campbell, and W. A. Goddard III
J. Am. Chem. Soc. 117, 6287 (1995) CN 8920

321.
Is Carbon Nitride Harder than Diamond? No, but its Girth Increases When Stretched (Negative Poisson Ratio)
Y. Guo and W. A. Goddard III
Chem. Phys. Lett. 237, 72 (1995) CN 8690

320.
Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials
W. A. Goddard III, D. Lu, G. Chen, and J. W. Perry
Am. Chem. Soc., 1994 ACS Symposium Series on Computer-Aided Molecular Design; Applications in Agrochemicals, Materials, and Pharmaceuticals, C. H. Reynolds, M. K. Holloway, and H. K. Cox Editors, Chapter 25, pg. 341 (1995) CN 8978

319.
Experimental and Theoretical Studies of Co(CH4)x+ with x = 1-4
C. L. Haynes, P. B. Armentrout, J. K. Perry, and W. A. Goddard III
J. Phys. Chem. 99, 6340 (1995)

318.
Free Energy and Surface Tension of Arbitrarily Large Mackay Icosahedral Clusters
R. B. McClurg, R. C. Flagan, and W. A. Goddard III
J. Chem. Phys. 102, 3322 (1995) CN 8723

317.
Rule-Based Trial Wavefunctions for Generalized Valence Bond Theory
J-M. Langlois, T. Yamasaki, R. P. Muller, and W. A. Goddard III
J. Phys. Chem. 98, 13498 (1994) CN 8808

316.
Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wavefunctions
E. P. Bierwagen, T. R. Coley, and W. A. Goddard III
Am. Chem. Soc., 1994 ACS Symposium Series 592 on Parallel Computing in Computational Chemistry, T. G. Mattson editor, Chapter 7, pg. 84 (1995)

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-M. Langlois, W. A. Goddard III, R. E. Donnelly, and M. N. Ringnalda
J. Chem. Phys. 101, 4028 (1994)

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, M. Ringnalda, W. A. Goddard III, and B. Honig
J. Am. Chem. Soc. 116, 11875 (1994)

313.
Valence-Bond Charge-Transfer Model for Nonlinear Optical Properties of Charge-Transfer Organic Molecules
D. Lu, G. Chen, J. W. Perry, and W. A. Goddard III
J. Am. Chem. Soc. 116, 10679 (1994) CN 8619

312.
Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetra-thiafulvalene (BEDT-TTF or ET)
E. Demiralp and W. A. Goddard III
J. Phys. Chem. 98, 9781 (1994) CN 8910

311.
Energetics of Third-Row Transition Metal Methylidene Ions MCH+2 (M = La, Hf, Ta, W, Re, Os Ir, Pt, Au)
K. K. Irikura and W. A. Goddard III
J. Am. Chem. Soc. 116, 8733 (1994) CN 8914

310.
Resonant Tunneling Through Quantum-Dot Arrays
Guanlong Chen, G. Klimeck, S. Datta, Guanhua Chen, and W. A. Goddard III
Phys. Rev. B 50, 8035 (1994)

309.
Pseudospectral Contracted Configuration Interaction from a Generalized Valence Bond Reference
R. B. Murphy, R. A. Friesner, M. N. Ringnalda, and W. A. Goddard III
J. Chem. Phys. 101, 2986 (1994)

308.
Electronic Structures of Halogenated Porphyrins: Spectroscopic Properties of ZnTFPPX8 (TFPPX8 = Octa-$\beta$-halotetrakis(pentafluorophenyl)porphyrin; X = Cl, Br)
T. Takeuchi, H. B. Gray, and W. A. Goddard III
J. Am. Chem. Soc. 116, 9730 (1994) CN 8767

307.
Hyperpolarizabilities of Push-Pull Polyenes - Molecular Orbital and Valence Bond Charge Transfer Models
J. W. Perry, S. R. Marder, F. Meyers, D. Lu, G. Chen, W. A. Goddard III, J-L. Brédas, and B. M. Pierce
Am. Chem. Soc., 1995 ACS Symposium on Polymers for Second-Order Nonlinear Optics, G. A. Lindsay and K. D. Singer Editors, Chapter 3, pg. 45 (1995)

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, and W. A. Goddard III
Proteins 20, 227 (1994) CN 8921

305.
Trends on Sc* - alkyl Bond Strengths
J. K. Perry and W. A. Goddard III
J. Am. Chem. Soc. 116, 5013 (1994) CN 8779

304.
Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions
J. K. Perry, G. Ohanessian, and W. A. Goddard III
Organometallics 13, 1870 (1994) CN 8778

303.
Contributions of the Thymine Methyl Group to the Specific Recognition of Poly- and Mononucleotides: An Analysis of the Relative Free Energy of Solvation of Thymine and Uracil
K. W. Plaxco and W. A. Goddard III
Biochem. 33, 3050 (1994) CN 8854

302.
Catalytic Synthesis of Single-Layer Carbon Nanotubes with a Wide Range of Diameters
C-H. Kiang, W. A. Goddard III, R. Beyers, J. R. Salem, and D. S. Bethune
J. Phys. Chem. 98, 6612 (1994) CN 8912

301.
The Valence Bond Charge Transfer Solvation Model for Nonlinear Optical Properties of Organic Molecules in Polar Solvents
G. Chen, D. Lu, and W. A. Goddard III
J. Chem. Phys. 101, 5860 (1994) CN 8618

300.
The Valence Bond Charge Transfer Exciton Model for Predicting Nonlinear Optical Properties (Hyperpolarizabilities and Saturation Length) of Polymeric Materials
D. Lu, G. Chen, and W. A. Goddard III
J. Chem. Phys. 101, 4920 (1994) CN 8766

299.
Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control
E. P. Bierwagen, J. E. Bercaw, and W. A. Goddard III
J. Am. Chem. Soc. 116, 1481 (1994) CN 8821

298.
A Generalized Direct Inversion of the Iterative Subspace Approach for Generalized Valence Bond Wavefunctions
R. P. Muller, J-M. Langlois, M. N. Ringnalda, R. A. Friesner, and W. A. Goddard III
J. Chem. Phys. 100, 1226 (1994) CN 8749

297.
Electron-Phonon Interactions and Superconductivity in K3C60
G. Chen, Y. Guo, N. Karasawa, and W. A. Goddard III
Phys. Rev. B 48, 13959 (1993) CN 8793

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, and G. A. Blake
Nature 362, 735 (1993)

295.
Polyoxymethylene: The Hessian Biased Force Field for Molecular Dynamics Simulations
S. Dasgupta, K. A. Smith, and W. A. Goddard III
J. Phys. Chem. 97, 10891 (1993) CN 8792

294.
Spin and Charge Dynamics in a One-Dimensional Two-Band Hubbard Model
H.-Q. Ding and W. A. Goddard III
Phys. Rev. B 47, 1149 (1993)

293.
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. J. Gerdy, T. Maekawa, X. Chen, H-Q. Ding, M. N. Ringnalda, R. Friesner, T. Yamasaki, T. Cagin, A. Jain, and J. Kerins
In Molecular Modeling; The Chemistry of the XXI Century, M. A. Chaer Nascimento, Editor (World Scientific Publishing Co. Inc., Rio de Janeiro, Brazil, 1993) pp 65-130

292.
Molecular Complexes of Small Alkanes with Co+
J. K. Perry, G. Ohanessian and W. A. Goddard III
J. Phys. Chem. 97, 5238 (1993) CN 8760

291.
Design Superiority of Palindromic DNA Sites for Site-Specific Recognition of Proteins: Tests Using Protein Stitchery
C. M. Park, J. L. Campbell, and W. A. Goddard III
Proc. Natl. Acad. Sci. USA 90, 4892 (1993) CN 8776

290.
Spinons and Holons for the One-Dimensional Three-Band Hubbard Models for High-Temperature Superconductors
J. Tahir-Kheli and W. A. Goddard III
Proc. Natl. Acad. Sci. 90, 9959 (1993) CN 8794

289.
Phenomenological Many-Body Potentials from the Interstitial Electron Model. I. Dynamic Properties of Metals
M. Li and W. A. Goddard III
J. Chem. Phys. 98, 7995 (1993) CN 8750

288.
Exact Solution to a Strongly Coupled Hubbard Model in One Dimension for High-Tc Superconductors
J. Tahir-Kheli and W. A. Goddard III
Phys. Rev. B 47, 1116 (1993) CN 8691

287.
Effective Hamiltonians for Motions with Disparate Time Scales: The Quantum Shell Model and the Classical Statistical Shell Model
C. H. Kiang and W. A. Goddard III
J. Chem. Phys. 98, 1451 (1993)CN 8694

286.
Mechanism of Superconductivity in K3C60
G. Chen and W. A. Goddard III
Proc. Natl. Acad. Sci. USA 90, 1350 (1993) CN 8663

285.
Infinite Range Heisenberg Model and High Temperature Superconductivity
J. Tahir-Kheli and W. A. Goddard III
Phys. Rev. B 48, 13002 (1993) CN 8631

284.
Elementary Excitations for the Two-Dimensional Quantum Heisenberg Antiferromagnet
G. Chen, H-Q. Ding, and W. A. Goddard III
Phys. Rev. B 46, 2933 (1992) CN 8713

283.
The Band Structure, Magnetic Fluctuations, and Quasiparticle Nature of the Two-Dimensional Three-Band Hubbard Model
H-Q. Ding, G. H. Lang, and W. A. Goddard III
Phys. Rev. B. 46, 14317 (1992) CN 8693

282.
Singlet Triplet Gaps in Substituted Carbenes CXY (X, Y = H, F, Cl, Br, I, SiH3)
K. K. Irikura, W. A. Goddard III, and J. L. Beauchamp
J. Am. Chem. 114, 48 (1992) CN 8692

281.
Benzene Forms Hydrogen-Bonds with Water
S. Suzuki, P. G. Green, R. E. Bumgarner, S. Dasgupta, W. A. Goddard III, and G. A. Blake
Science 257, 942 (1992) CN 8661

280.
Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures
T. Cagin, N. Karasawa, S. Dasgupta, and W. A. Goddard III
Mat. Res. Soc. Symp. Proc. 278, 61 (1992) CN 8689

279.
The Hessian Biased Force Field for Silicon Nitride Ceramics; Predictions of Thermodynamic and Mechanical Properties for $\alpha$- and $\beta-Si_3N_4$
J. A. Wendel and W. A. Goddard III
J. Chem. Phys. 97, 5048 (1992) CN 8660

278.
Force Fields, Structures, and Properties of Poly(vinylidene fluoride) Crystals
N. Karasawa and W. A. Goddard III
Macromolecules 25, 7268 (1992) CN 8621

277.
Inequivalence of Equivalent Bonds; Symmetry Breaking in Co(CH3)2+
J. K. Perry, W. A. Goddard III, and G. Ohanessian
J. Chem. Phys. 97, 7560 (1992) CN 8616

276.
Protein Stitchery: Design of a Protein for Selective Binding to a Specific DNA Sequence
C. Park, J. L. Campbell, and W. A. Goddard III
Proc. Natl. Acad. Sci. USA 89, 9094 (1992) CN 8547

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, and W. M. Skiff
J. Am. Chem. Soc. 114, 10024 (1992)

274.
The Reduced Cell Multipole Method for Coulomb Interactions in Periodic Systems with Million-Atom Unit Cells
H. Ding, N. Karasawa, and W. A. Goddard III
Chem. Phys. Lett. 196, 6 (1992) CN 8487

273.
Optimal Spline Cutoffs for Coulomb and van der Waals Interactions
H-Q. Ding, N. Karasawa, and W. A. Goddard III
Chem. Phys. Lett. 193, 197 (1992) CN 8469

272.
Atomic Level Simulations on a Million Particles: The Cell Multipole Method for Coulomb and London Nonbond Interactions
H. Q. Ding, N. Karasawa and W. A. Goddard III
J. Chem. Phys. 97, 4309 (1992) CN 8463

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, and J. D. Baldeschwieler
J. Vac. Sci. B 9, 470 (1991)

270.
Scanning Tunneling Microscopy of DNA - Atom-Resolved Imaging, General Observations and Possible Contrast Mechanism
M. G. Youngquist, R. J. Driscoll, T. R. Coley, W. A. Goddard III, and J. D. Bladeschwieler
J. Vac. Sci. B 9, 1304 (1991)

269.
Theoretical Studies of Hydrogen Abstraction Tool for Nanotechnology
C. B. Musgrave, J. K. Perry, R. C. Merkle, and W. A. Goddard III
Nanotechnology 2, 187 (1991) CN 8659

268.
Prediction of Fullerene Packing in C60 and C70 Crystals
Y. Guo, N. Karasawa, and W. A. Goddard III
Nature 351, 464 (1991) CN 8687

267.
The Quantum Chemistry View of High Temperature Superconductors
W. A. Goddard III, Y. Guo, G. Chen, H. Ding, J-M. Langlois, and G. Lang
In High Temperature Superconductivity Proc. 39th Scottish Universities Summer School in Physics, St. Andrews, Scotland, D.P. Tunstall, W. Barford, and P. Osborne Editors, 1991CN 8686

266.
Photoinitiated H-Atom Reactions in CO2-HBr Complexes
S. K. Shin, C. Wittig, and W. A. Goddard III
J. Phys. Chem. 95, 8048 (1991) CN 8685

265.
Canonical Dynamics Simulations of Single-Chain Polyethylene
T. Cagin, W. A. Goddard III, and M. L. Ary
Computational Polymer Science I, 241 (1991) CN 8688

264.
Charge Equilibration for Molecular Dynamics Simulations
A. K. Rappé and W. A. Goddard III
J. Phys. Chem. 95, 3358 (1991) CN 8340

263.
Mechanical Properties and Force Field Parameters for Polyethylene Crystal
N. Karasawa, S. Dasgupta, and W. A. Goddard III
J. Phys. Chem. 95, 2260 (1991) CN 7903

262.
Singlet-Triplet Energy Gaps in Fluorine-Substituted Methylenes and Silylenes
S. K. Shin, W. A. Goddard III, and J. L. Beauchamp
J. Chem. Phys. 93, 4986 (1990) CN 7894

261.
Valence Bond Concepts in Transition Metals: Metal Hydride Diatomic Cations
G. Ohanessian and W. A. Goddard III
Accts. Chem. Res. 23, 386 (1990) CN 7955

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, and J. L. Beauchamp
Intl. J. Mass Spectrometry and Ion Processes 99, 213 (1990) CN 7933

259.
Theoretical Study of Transition-Metal Hydrides: V. HfH+ through HgH+, BaH+, and LaH+
G. Ohanessian, M. J. Brusich, and W. A. Goddard III
J. Am. Chem. Soc. 112, 7179 (1990) CN 8073

258.
Singlet-Triplet Energy Gaps in Chlorine-Substituted Methylenes and Silylenes
S. K. Shin, W. A. Goddard III, and J. L. Beauchamp
J. Phys. Chem. 94, 6963 (1990) CN 7953

257.
Pseudospectral Generalized Valence Bond Calculations: Application to Methylene, Ethylene, and Silylene
J-M. Langlois, R. P. Muller, T. R. Coley, W. A. Goddard III, and M. N. Ringnalda
J. Chem. Phys. 92, 7488 (1990) CN 8101

256.
DREIDING: A Generic Force Field for Molecular Simulations
S. L. Mayo, B. D. Olafson, and W. A. Goddard III
J. Phys. Chem. 94, 8897 (1990)

255.
Starburst Dendrimers: Molecular Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter
D. A. Tomalia, A. M. Naylor, and W. A. Goddard III
Angew. Chem. Intl. Ed. Engl. 29, 138-175 (1990) CN 7705

254.
Interstitial-Electron Model for Lattice Dynamics in fcc Metals
M. Li and W. A. Goddard III
Phys. Rev. B 40, 12155 (1989) CN 8002

253.
Predictions of Structural Elements for the Binding of Hin Recombinase with the Hix Site of DNA
K. W. Plaxco, A. M. Mathiowetz, and W. A. Goddard III
Proc. Nat. Acad. Sci. USA 86, 9841 (1989) CN 7771

252.
Acceleration of Convergence for Lattice Sums
N. Karasawa and W. A. Goddard III
J. Phys. Chem. 93, 7320 (1989) CN 7902

251.
Structures and Reactivity of Neutral and Cationic Molybdenum Methylidene Complexes
E. V. Anslyn and W. A. Goddard III
Organometallics 8, 1550 (1989) CN 7711

250.
Hessian-Biased Force Fields from Combining Theory and Experiment
S. Dasgupta and W. A. Goddard III
J. Chem. Phys. 90, 7207 (1989) CN 7898

249.
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, and Y. Wang
J. Mater. Res. 4, 704 (1989)

248.
Application of Simulation and Theory to Biocatalysis and Biomimetics
A. M. Naylor and W. A. Goddard III
In Biocatalysis and Biomimetics, ACS Symposium Series 392, J. D. Burrington and D. S. Clark, Eds. (American Chemical Society, Washington, DC, 1989), Chapter 6, pp. 65-87 CN 7818

247.
The Superconducting Properties of Copper Oxide High Temperature Superconductors
G. Chen, J-M. Langlois, Y. Guo, and W. A. Goddard III
Proc. Nat. Acad. Sci. USA 86, 3447 (1989) CN 7881

246.
Starburst Dendrimers 5: Molecular Shape Control
A. M. Naylor, W. A. Goddard III, G. E. Kiefer, and D. A. Tomalia
J. Am. Chem. Soc. 111, 2339 (1989) CN 7786

245.
Chemisorption of Oxygen, Chlorine, Hydrogen, Hydroxide, and Ethylene on Silver Clusters: A Model for the Olefin Epoxidation Reaction
E. A. Carter and W. A. Goddard III
Surf. Sci. 209, 243 (1989) CN 7582

244.
Phase Transitions in Polymethylene Single Chains from Monte Carlo Simulated Annealing
N. Karasawa and W. A. Goddard III
J. Phys. Chem. 92, 5828 (1988) CN 7723

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 and W. A. Goddard III
J. Phys. Chem. 92, 5679 (1988) CN 7567

242.
Optimized Two-Electron Integral Transformation Procedures for Vector-Concurrent Computer Architectures
J. N. Hurley, D. L. Huestis, and W. A. Goddard III
J. Phys. Chem. 92, 4880 (1988) CN 7710

241.
The Surface Atomic Oxyradical Mechanism for Ag-Catalyzed Olefin Epoxidation
E. A. Carter and W. A. Goddard III
J. Catal. 112, 80 (1988) CN 7647

240.
Simulation of Atoms and Molecules
W. A. Goddard III
In Biotechnology and Materials Science, Chemistry for the Future, M. L. Good, Ed. (Am. Chem. Soc., Washington, DC, 1988) Chap. 8, pp. 71-84

239.
The C=C Double Bond of Tetrafluoroethylene
E. A. Carter and W. A. Goddard III
J. Am. Chem. Soc. 110, 4077 (1988) CN 7577

238.
Early Versus Late Transition Metal-Oxo Bonds: The Electronic Structure of VO+ and RuO+
E. A. Carter and W. A. Goddard III
J. Phys. Chem. 92, 2109 (1988) CN 7580

237.
Correlation-Consistent Configuration Interaction: Accurate Bond Dissociation Energies from Simple Wavefunctions
E. A. Carter and W. A. Goddard III
J. Chem. Phys. 88, 3132 (1988) CN 7576

236.
Modeling Fischer-Tropsch Chemistry: The Thermochemistry and Insertion Kinetics of ClRuH(CH2)
E. A. Carter and W. A. Goddard III
Organometallics 7, 675 (1988) CN 7583

235.
Charge Density Waves, Spin Density Waves, and Peierls Distortions in One-Dimensional Metals: II. Generalized Valence Bond Studies of Cu, Ag, Au, Li, and Na
M. H. McAdon and W. A. Goddard III
J. Phys. Chem. 92, 1352 (1988) CN 7638

234.
Theoretical Studies of Silicon-Containing Molecules
D. S. Horowitz and W. A. Goddard III
J. Mol. Struct. (Theochem) 163, 207 (1988) CN 7654

233.
Electronic Structure and Valence Bond Band Structure of Cuprate Superconducting Materials
Y. Guo, J-M. Langlois, and W. A. Goddard III
Science 239, 896 (1988) CN 7704

232.
The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics
G. Chen and W. A. Goddard III
Science 239, 899 (1988) CN 7703

231.
Correlation-Consistent Singlet-Triplet Gaps in Substituted Carbenes
E. A. Carter and W. A. Goddard III
J. Chem. Phys. 88, 1752 (1988) CN 7568

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 and W. A. Goddard III
J. Chem. Phys. 88, 277 (1988) CN 6986

229.
Thermochemistry of Silaethylene and Methylsilylene from Experiment and Theory
S. K. Shin, K. K. Irikura, J. L. Beauchamp, and W. A. Goddard III
J. Am. Chem. Soc. 110, 24 (1988) CN 7595

228.
Metallacyclobutadiene Versus Metallatetrahedrane Structures for Cl3MoC3H3 Complexes
E. V. Anslyn, M. J. Brusich, and W. A. Goddard III
Organometallics 7, 98 (1988) CN 7586

227.
A Reaction Mechanism for Fluorine Etching of Silicon
B. J. Garrison and W. A. Goddard III
Phys. Rev. B 36, 9805 (1987) CN 7571

226.
Theoretical Studies of Transition Metal Hydrides: II. CaH+ through ZnH+
J. B. Schilling, W. A. Goddard III, and J. L. Beauchamp
J. Phys. Chem. 91, 5616 (1987) CN 7550

225.
The Bond Energy and Other Properties of the Re-Re Quadruple Bond
D. C. Smith and W. A. Goddard III
J. Am. Chem. Soc. 109, 5580 (1987) CN 7558

224.
Theoretical Studies of Transition Metal Methyl Ions, MCH3+: M = Sc, Cr, Mn, Zn, Y, Mo, Tc, Pd, and Cd
J. B. Schilling, W. A. Goddard III, and J. L. Beauchamp
J. Am. Chem. Soc. 109, 5573 (1987) CN 7553

223.
Theoretical Studies of Transition Metal Hydrides: III. SrH+ through CdH+
J. B. Schilling, W. A. Goddard III, and J. L. Beauchamp
J. Am. Chem. Soc. 109, 5565 (1987) CN 7551

222.
New Predictions for Singlet-Triplet Gaps of Substituted Carbenes
E. A. Carter and W. A. Goddard III
J. Phys. Chem. 91, 4651 (1987) CN 7592

221.
Theoretical Studies of Transition Metal Hydrides: IV. Comparison of Transition Metal Dihydride Ions CrH2+ and MoH2+
J. B. Schilling, W. A. Goddard III, and J. L. Beauchamp
J. Phys. Chem. 91, 4470 (1987) CN 7552

220.
Dissociation Energetics of SiF Systems of Relevance to Etching Reactions
B. J. Garrison and W. A. Goddard III
J. Chem. Phys. 87, 1307 (1987) CN 7404

219.
Theoretical Studies of Electron Transfer in Metal Dimers: $XY^+ \rightarrow X^+Y$, where X,Y = Be, Mg, Ca, Zn, Cd
R. J. Cave, D. V. Baxter, W. A. Goddard III, and J. D. Baldeschwieler
J. Chem. Phys. 87, 926 (1987) CN 7525

218.
Generalized Valence Bond Studies of Metallic Bonding: Naked Clusters and Applications to Bulk Metals
M. H. McAdon and W. A. Goddard III
J. Phys. Chem. 91, 2607 (1987) CN 7413

217.
Methylidene Migratory Insertion into an Ru-H Bond
E. A. Carter and W. A. Goddard III
J. Am. Chem. Soc. 109, 579 (1987) CN 7409

216.
Electron Correlation, Basis Sets, and the Methylene Singlet-Triplet Gap
E. A. Carter and W. A. Goddard III
J. Chem. Phys. 86, 862 (1987) CN 6832

215.
Theoretical Chemistry Comes Alive: Full Partner with Experiment
William A. Goddard III
In Frontiers in the Chemical Sciences, W. Spindel and R. M. Simon, Eds. (American Association for the Advancement of Science, Washington, DC, 1986), pp. 131-143 CN 7139

214.
Theoretical Studies of Oxidative Addition and Reductive Elimination: III C-H and C-C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes
J. J. Low and W. A. Goddard III
J. Am. Chem. Soc. 108, 6115 (1986) CN 7180

213.
Bonding in Transition-Metal Methylene Complexes: III. Comparison of Cr and Ru Carbenes; Prediction of Stable LnM(CXY) Systems
E. A. Carter and W. A. Goddard III
J. Am. Chem. Soc. 108, 4746 (1986) CN 7336

212.
The Generalized Resonating Valence Bond Description of Cyclobutadiene
A. F. Voter and W. A. Goddard III
J. Am. Chem. Soc. 108, 2830 (1986) CN 7151

211.
Bonding in Transition-Metal Methylene Complexes: II. (RuCH2)+, A Complex Exhibiting Low-Lying Triplet Methylidene-Like and Singlet Carbene-Like States
E. A. Carter and W. A. Goddard III
J. Am. Chem. Soc. 108, 2180 (1986) CN 7266

210.
Electronic States of Chromium Carbene Ions Characterized by High Resolution Translational Energy Spectroscopy
M. A. Hanratty, E. A. Carter, J. L. Beauchamp, W. A. Goddard III, A. J. Illies, and M. T. Bowers
Chem. Phys. Lett. 128, 239 (1986) CN 7320

209.
Relation Between Singlet-Triplet Gaps and Bond Energies
E. A. Carter and W. A. Goddard III
J. Phys. Chem. 90, 998 (1986) CN 7333

208.
Theoretical Studies of Transition Metal Hydrides: I. Bond Energies for MH+ with M = Ca, Sc, T, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn
J. B. Schilling, W. A. Goddard III, and J. L. Beauchamp
J. Am. Chem. Soc. 108, 582 (1986) CN 7203

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, and W. A. Goddard III
J. Am. Chem. Soc. 108, 347 (1986) CN 7169

206.
Theoretical Studies of Oxidative Addition and Reductive Elimination. II. Reductive Coupling of H-H, H-C, and C-C Bonds from Pd and Pt Complexes
J. J. Low and W. A. Goddard III
Organometallics 5, 609 (1986) CN 7154

205.
A Theoretical Study of Collision-Induced Desorption Spectroscopy from Si(111) Surfaces
Y. Zeiri, J. J. Low, and W. A. Goddard III
J. Chem. Phys. 84, 2408 (1986)

204.
Optical Spectrum and Jahn-Teller Splitting of Cu++ Sites in K2CuF4 Based on Ab Initio Studies of [CuF6]4- Clusters
S. Yu. Shashkin and W. A. Goddard III
Phys. Rev. B 33, 1353 (1986) CN 7257

203.
Electron Correlation Effects in Ligand Field Parameters and Other Properties of CuF2
S. Yu. Shashkin and W. A. Goddard III
J. Phys. Chem. 90, 255 (1986) CN 7256

202.
New Concepts of Metallic Bonding Based on Valence Bond Ideas
M. H. McAdon and W. A. Goddard III
Phys. Rev. Lett. 55, 2563 (1985) CN 7195

201.
New Concepts of Bonding in Nonperiodic Metallic Systems
M. H. McAdon and W. A. Goddard III
J. Non-Cryst. Solids 75, 149 (1985) CN 7221

200.
Theoretical Chemistry Comes Alive
W. A. Goddard III
Engineering and Science 49, 2 (1985)

199.
Dichlorotitanacyclopropane. The Structure and Reactivity of a Metallacyclo-propane
M. L. Steigerwald and W. A. Goddard III
J. Am. Chem. Soc. 107, 5027 (1985) CN 6882

198.
Intraatomic Exchange and the Violation of Hund's Rule in Twisted Ethylene
A. F. Voter, M. M. Goodgame, and W. A. Goddard III
Chem. Phys. 98, 7 (1985) CN 6737

197.
Parameters and Validity of Force-Field Models of Silicon Using Ab Initio Calculations on Small Clusters
A. Zur, T. C. McGill, and W. A. Goddard III
In Proceedings of the 13th International Conference on Defects in Semiconductors (Coronado, California, August 1984), L. C. Kimerling and J. M. Parsey, Jr., Eds. (The Metallurgical Society of AIME, 1985) pp. 235-241

196.
Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation and Ammoxidation of Propene
J. N. Allison and W. A. Goddard III
ACS Symposium Series No. 279, Solid State Chemistry in Catalysis, R. K. Grasselli and J. F. Brazdil, Eds. (American Chemical Society, Washington, DC, 1985), pp. 23-36 CN 7101

195.
Oxidative Dehydrogenation of Methanol to Formaldehyde
J. N. Allison and W. A. Goddard III
J. Catal. 92, 127 (1985) CN 7054

194.
Donor-Acceptor Oxo Bonds to N, P, As, and Sb States of III-V Semiconductors
R. Chang and W. A. Goddard III
Surf. Sci. 149, 341 (1985) CN 7053

193.
Theoretical Chemistry Comes Alive: Full Partner with Experiment
W. A. Goddard III
Science 227, 917 (1985) CN 7139

192.
Modified Generalized Valence Bond Method: A Simple Correction for the Electron Correlation Missing in Generalized Valence Bond Wavefunctions; Prediction of Double Well States for Cr2 and Mo2
M. M. Goodgame and W. A. Goddard III
Phys. Rev. Lett. 54, 661 (1985) CN 7052

191.
Reductive Coupling of H-H, H-C, and C-C Bonds from Pd Complexes
J. J. Low and W. A. Goddard III
J. Am. Chem. Soc. 106, 8321 (1984) CN 7051

190.
Theoretical Studies of Oxidative Addition and Reductive Elimination: $H_2 + Pt(PH_3)_2 \rightarrow Pt(H)_2(PH_3)_2$
J. J. Low and W. A. Goddard III
J. Am. Chem. Soc. 106, 6928 (1984) CN 6995

189.
Reconstruction of the (110) Surfaces for III-V Semiconductors; Five Systems Involving In or Sb
R. Chang and W. A. Goddard III
Surf. Sci. 144, 311 (1984) CN 6991

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. D. Olafson, A. Redondo, Y. Zeiri, M. L. Steigerwald, E. A. Carter, J. N. Allison, and R. Chang
In Proceedings of the Symposium on The Chemistry and Physics of Electro-catalysis, J. D. E. McIntyre, M. J. Weaver, and E. B. Yeager, Eds. (The Electrochemical Soc., Inc., Pennington, NJ, 1984), Vol. 84-12, pp. 63-95 CN 6863

187.
Theoretical Studies on 1,4,6,9-Spiro[4.4]nonatetrayl, an Organic Tetraradical
L. McElwee-White, W. A. Goddard III, and D. A. Dougherty
J. Am. Chem. Soc. 106, 3461 (1984) CN 6701

186.
Desorption Rates at Electrode/Electrolyte Interfaces
Y. Zeiri, A. Redondo, and W. A. Goddard III
J. Electrochem. Soc. 131, 1639 (1984) CN 6855

185.
Classical Stochastic Diffusion Theory for Thermal Desorption from Solid Surfaces
A. Redondo, Y. Zeiri, and W. A. Goddard III
J. Vac. Sci. Technol. B 2, 550 (1984) CN 6971

184.
The Chromium Methylidene Cation: CrCH2+
E. A. Carter and W. A. Goddard III
J. Phys. Chem. 88, 1485 (1984) CN 6936

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, and W. A. Goddard III
J. Phys. Chem. 88, 1262 (1984) CN 6781

182.
2s + 2s Reactions at Transition Metals: I. The Reactions of D2 with Cl2TiH+, Cl2TiH, and Cl2ScH
M. L. Steigerwald and W. A. Goddard III
J. Am. Chem. Soc. 106, 308 (1984) CN 6581

181.
Rates of Desorption from Solid Surfaces: Coverage Dependence
A. Redondo, Y. Zeiri, and W. A. Goddard III
Surf. Sci. 136, 41 (1984) CN 6778

180.
Application of Transition State Theory to Desorption from Solid Surfaces: Ammonia on Ni(111)
A. Redondo, Y. Zeiri, J. J. Low, and W. A. Goddard III
J. Chem. Phys. 79, 6410 (1983) CN 6854

179.
The Lower Electronic States of MoN
J. N. Allison and W. A. Goddard III
Chem. Phys. 81, 263 (1983) CN 6861

178.
The Mott Insulator Model of the Si(111)-(2$\times$1) Surface
A. Redondo, W. A. Goddard III, and T. C. McGill
Surf. Sci. 132, 49 (1983)CN 6749

177.
Classical Stochastic Diffusion Theory for Desorption from Solid Surfaces
Y. Zeiri, A. Redondo, and W. A. Goddard III
Surf. Sci. 131, 221 (1983) CN 6738

176.
Rates of Molecular Desorption from Solid Surfaces: Adsorption Site Dependence for CO on Ni(100)
J. N. Allison, Y. Zeiri, A. Redondo, and W. A. Goddard III
Chem. Phys. Lett. 97, 387 (1983) CN 6779

175.
Theoretical Vibrational Frequencies for NHx and CHx Reactive Intermediates on Nickel(100) and Nickel(111) Surfaces
J. J. Low VI and W. A. Goddard III
J. Electron Spectro. 30, 27 (1983) abstract only

174.
Classical Stochastic Diffusion Theory for Desorption of Atoms and Molecules from Solid Surfaces
A. Redondo, Y. Zeiri, and W. A. Goddard III
Phys. Rev. Lett. 49, 1847 (1982) CN 6725

173.
Alkali Oxide Diatomics: Explanation of the Change in Ground State Symmetry from LiO $(^2\Pi)$ to CsO ($^2\Sigma^+$)
J. N. Allison and W. A. Goddard III
J. Chem. Phys. 77, 4259 (1982)CN 6638

172.
Mott Insulator Model of the Si(111)-(2$\times$1) Surface
A. Redondo, W. A. Goddard III, and T. C. McGill
J. Vac. Sci. Technol. 21, 649 (1982) CN 6575

171.
Electronic Correlation and the Si(100) Surface: Buckling Versus Nonbuckling
A. Redondo and W. A. Goddard III
J. Vac. Sci. Technol. 21, 344 (1982)CN 6596

170.
Summary Abstract: Mott Insulator Model of the Si(111)-(2$\times$1) Surface
A. Redondo, W. A. Goddard III, and T. C. McGill
J. Vac. Sci. Technol. 21, 328 (1982) CN 6621

169.
Hydrocarbon Oxidation by High-Valent Group VI Oxides
A. K. Rappé and W. A. Goddard III
J. Am. Chem. Soc. 104, 3287 (1982) CN 6511

168.
Energetics and Mechanisms for Reactions Involving Nitrosamide, Hydroxy Diazenes, and Diimide N-Oxides
C. J. Casewit and W. A. Goddard III
J. Am. Chem. Soc. 104, 3280 (1982) CN 6505

167.
Ab Initio Studies of the Structure of Peroxides and Peroxy Radicals
R. A. Bair and W. A. Goddard III
J. Am. Chem. Soc. 104, 2719 (1982) CN 6508

166.
Theoretical Studies of CO/Ni(100): Geometry, Vibrational Frequencies, and Ionization Potentials for the On-Top Site
J. N. Allison and W. A. Goddard III
Surf. Sci. 115, 553 (1982) CN 6501

165.
Core Effective Potentials for Ga, Ge, and As
J. J. Barton, C. A. Swarts, and W. A. Goddard III
Phys. Rev. B 25, 2812 (1982) CN 6470

164.
Nature of the Mo-Mo and Cr-Cr Multiple Bonds: A Challenge for the Local Density Approximation
M. M. Goodgame and W. A. Goddard III
Phys. Rev. Lett. 48, 135 (1982) CN 6370

163.
Olefin Metathesis. A Mechanistic Study of High-Valent Group VI Catalysts
A. K. Rappé and W. A. Goddard III
J. Am. Chem. Soc. 104, 448 (1982) CN 6428

162.
Titanacyclobutane: Structural Considerations
A. K. Rappé and W. A. Goddard III
J. Am. Chem. Soc. 104, 297 (1982) CN 6454

161.
The Electronic Spectra of Hb, HbO2, and HbCO
B. D. Olafson and W. A. Goddard III
In Hemoglobin and Oxygen Binding, Chien Ho, Ed. (Elsevier North-Holland, New York, 1982), pp. 83-89CN 6236

160.
Geometry, Vibrational Frequencies, and Ionization Potentials for CO/Ni(100); Explanation of the Disappearance of the 5$\sigma$ Peak in PES
J. N. Allison and W. A. Goddard III
Surf. Sci. 110, L615 (1981) CN 6458

159.
Electronic Structure of Steps on (111) Silicon Surfaces from Theoretical Studies of Finite Clusters
A. Redondo, W. A. Goddard III, and T. C. McGill
Phys. Rev. B 24, 6135 (1981) CN 5429

158.
The Generalized Resonating Valence Bond Method: Barrier Heights in the HF + D and HCl + D Exchange Reactions
A. F. Voter and W. A. Goddard III
J. Chem. Phys. 75, 3638 (1981) CN 6434

157.
Reconstruction of the (110) Surface of III-V Semiconductor Compounds
C. A. Swarts, T. C. McGill, and W. A. Goddard III
Surf. Sci. 110, 400 (1981) CN 6404

156.
Geometry of the Abrupt (110) Ge/GaAs Interface
C. A. Swarts, W. A. Goddard III, and T. C. McGill
J. Vac. Sci. Technol. 19, 551 (1981) CN 6398

155.
Oxidation of Silicon Surfaces
A. Redondo, W. A. Goddard III, C. A. Swarts, and T. C. McGill
J. Vac. Sci. Technol. 19, 498 (1981) CN 6401

154.
Core to Surface Excitations on GaAs(110)
C. A. Swarts, W. A. Goddard III, and T. C. McGill
J. Vac. Sci. Technol. 19, 360 (1981) CN 6402

153.
Evidence for Two States of Chemisorbed Oxygen on Ni(100)
T. H. Upton and W. A. Goddard III
Phys. Rev. Lett. 46, 1635 (1981) CN 6368

152.
Flexible d Basis Sets for Sc Through Cu
A. K. Rappé, T. A. Smedley, and W. A. Goddard III
J. Phys. Chem. 85, 2607 (1981) CN 6304

151.
A Method for Describing Resonance Between Generalized Valence Bond Wavefunctions
A. F. Voter and W. A. Goddard III
Chem. Phys. 57, 253 (1981) CN 6355

150.
The Shape and Hamiltonian Consistent Effective Potentials
A. K. Rappé, T. A. Smedley, and W. A. Goddard III
J. Phys. Chem. 85, 1662 (1981) CN 6359

149.
The "Sextuple" Bond of Cr2
M. M. Goodgame and W. A. Goddard III
J. Phys. Chem. 85, 215 (1981) CN 6337

148.
Theoretical Studies of Reactions at Transition Metal Centers
A. K. Rappé and W. A. Goddard III
In Potential Energy Surfaces and Dynamics Calculations, D. G. Truhlar, Ed. (Plenum Press, New York, 1981), pp. 661-684 CN 6343

147.
Theoretical Studies of Oxygen Binding
W. A. Goddard III and B. D. Olafson
Ann. N. Y. Acad. Sci. 367, 419 (1981) CN 6285

146.
Chemisorption of H, Cl, Na, O, and S Atoms on Ni(100) Surfaces: A Theoretical Study Using Ni20 Clusters
T. H. Upton and W. A. Goddard III
CRC Critical Reviews in Solid State and Materials Sci. 10, 261 (1981) CN 6226

145.
The Rydberg States of trans-1,3,5-Hexatriene from Ab Initio and Configuration Interaction Calculations
M. A. C. Nascimento and W. A. Goddard III
Chem. Phys. 53, 265 (1980) CN 6247

144.
The Rydberg States of trans-Butadiene from Generalized Valence Bond and Configuration Interaction Calculations
M. A. C. Nascimento and W. A. Goddard III
Chem. Phys. 53, 251 (1980) CN 6248

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, and T. C. McGill
J. Vac. Sci. Technol. 17, 982 (1980) CN 6191

142.
Chemisorption of Al and Ga on the GaAs(110) Surface
C. A. Swarts, J. J. Barton, W. A. Goddard III, and T. C. McGill
J. Vac. Sci. Technol. 17, 869 (1980) CN 6197

141.
Ab Initio Studies of the X-Ray Absorption Edge in Copper Complexes: I. Atomic Cu2+ and Cu(II)Cl2
R. A. Bair and W. A. Goddard III
Phys. Rev. B 22, 2767 (1980) CN 6167

140.
Ab Initio Hartree-Fock Calculations of Crystalline Systems Using Full-Symmetry Analysis of Basis Set Expansions
T. H. Upton and W. A. Goddard III
Phys. Rev. B 22, 1534 (1980) CN 6140

139.
Bivalent Spectator Oxo Bonds in Metathesis and Epoxidation of Alkenes
A. K. Rappé and W. A. Goddard III
Nature 285, 311 (1980) CN 6163

138.
Mechanism of Metathesis and Epoxidation in Chromium and Molybdenum Complexes Containing Metal-Oxo Bonds
A. K. Rappé and W. A. Goddard III
J. Am. Chem. Soc. 102, 5114 (1980) CN 6137

137.
Thermochemistry of trans-Diimide and 1,1-Diazene. Ab Initio Studies
C. J. Casewit and W. A. Goddard III
J. Am. Chem. Soc. 102, 4057 (1980) CN 6138

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, and T. C. McGill
J. Vac. Sci. Technol. 17, 164 (1980) CN 6135

135.
Theoretical Studies of the Dissociative Absorption of H2 on Ni(001) Using Ab Initio Parameterized LEPS Calculations
V. I. Avdeev, T. H. Upton, W. H. Weinberg, and W. A. Goddard III
Surf. Sci. 95, 391 (1980) CN 6107

134.
The Mechanism of the Ene Reaction of Singlet Oxygen with Olefins
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 102, 439 (1980) CN 5866

133.
Singlet Molecular Oxygen Chemistry and Implications for Flavin-Cofactor Hydroxylations
W. A. Goddard III and L. B. Harding
In Biochemical and Clinical Aspects of Oxygen, W. A. Caughey, Ed. (Academic Press, Inc., New York, 1979), pp. 513-555 CN 5975

132.
Theoretical Studies of the Bonding of O2 to Hemoglobin: Implications for Cooperativity
W. A. Goddard III and B. D. Olafson
In Biochemical and Clinical Aspects of Oxygen, W. S. Caughey, Ed. (Academic Press, Inc., New York, 1979), pp. 87-123 CN 5968

131.
Study of Surfaces and Interfaces Using Quantum Chemistry Techniques
W. A. Goddard III and T. C. McGill
J. Vac. Sci. Technol. 16, 1308 (1979) CN 6017

130.
Reconstruction and Oxidation of the GaAs(110) Surface
J. J. Barton, W. A. Goddard III, and T. C. McGill
J. Vac. Sci. Technol. 16, 1178 (1979) CN 6013

129.
Theoretical Studies of Nickel Clusters and Chemisorption of Hydrogen
T. H. Upton, W. A. Goddard III, and C. F. Melius
J. Vac. Sci. Technol. 16, 531 (1979) CN 5909

128.
Theoretical Studies of the Oxy Anionic Substituent Effect
M. L. Steigerwald, W. A. Goddard III, and D. A. Evans
J. Am. Chem. Soc. 101, 1994 (1979) CN 5873

127.
Chemisorption of Atomic Hydrogen on Large Nickel Cluster Surfaces
T. H. Upton and W. A. Goddard III
Phys. Rev. Lett. 42, 472 (1979) CN 5791

126.
The Valence Electronic Excited States of trans-1,3-Butadiene and trans,trans-1,3,5-Hexatriene from Generalized Valence Bond and Configuration Interaction Calculations
M. A. C. Nascimento and W. A. Goddard III
Chem. Phys. 36, 147 (1979) CN 5830

125.
The Excited Electronic States of All-Trans-1,3,5-Hexatriene
M. A. C. Nascimento and W. A. Goddard III
Chem. Phys. Lett. 60, 197 (1979) CN 5796

124.
The Description of Chemical Bonding from Ab Initio Calculations
W. A. Goddard III and L. B. Harding
Ann. Rev. Phys. Chem. 29, 363 (1978) CN 5731

123.
Electronic Properties of Metal Clusters (Ni13 to Ni87) and Implications for Chemisorption
C. F. Melius, T. H. Upton, and W. A. Goddard III
Solid State Comm. 28, 501 (1978) CN 5814

122.
Mechanisms of Gas Phase and Liquid Phase Ozonolysis
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 100, 7180 (1978) CN 5613

121.
Electronic States of Silicon Vacancy: I. Covalent States
G. T. Surratt and W. A. Goddard III
Phys. Rev. B 18, 2831 (1978) CN 5512

120.
Theoretical Studies of Si and GaAs Surfaces and Initial Steps in the Oxidation
W. A. Goddard III, J. J. Barton, A. Redondo, and T. C. McGill
J. Vac. Sci. Technol. 15, 1274 (1978) CN 5770

119.
Theoretical Studies of the Ground and Excited States of a Model of the Active Site in Oxidized and Reduced Rubredoxin
R. A. Bair and W. A. Goddard III
J. Am. Chem. Soc. 100, 5669 (1978) CN 5743

118.
The Electronic States of Ni2 and Ni2+
T. H. Upton and W. A. Goddard III
J. Am. Chem. Soc. 100, 5659 (1978) CN 5646

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. A. Ozin, W. J. Power, T. H. Upton, and W. A. Goddard III
J. Am. Chem. Soc. 100, 4750 (1978) CN 5623

116.
Theoretical Studies of the Bonding of Oxygen to Models of the (100) Surface of Nickel
S. P. Walch and W. A. Goddard III
Surf. Sci. 75, 609 (1978) CN 5523

115.
Theoretical Studies of the Bonding of Sulfur to Models of the (100) Surface of Nickel
S. P. Walch and W. A. Goddard III
Surf. Sci. 72, 645 (1978) CN 5520

114.
Mechanistic Implications of the Stereochemistry of Singlet Oxygen-Olefin Reactions
L. B. Harding and W. A. Goddard III
Tetrahedron Lett. 747 (1978) CN 5669

113.
Methylene: Ab Initio Vibronic Analysis and Reinterpretation of the Spectroscopic and Negative Ion Photoelectron Experiments
L. B. Harding and W. A. Goddard III
Chem. Phys. Lett. 55, 217 (1978) CN 5633

112.
Electronic States of the NiO Molecule
S. P. Walch and W. A. Goddard III
J. Am. Chem. Soc. 100, 1338 (1978) CN 5521

111.
Interaction of Acetylene and Ethylene with Nickel Atom
T. H. Upton and W. A. Goddard III
J. Am. Chem. Soc. 100, 321 (1978) CN 5612

110.
Theoretical Studies of the Geometries of O and S Overlayers on the (100) Surface of Nickel
S. P. Walch and W. A. Goddard III
Solid State Comm. 23, 907 (1977) CN 5519

109.
The Photodetachment Cross Section of the Negative Hydrogen Ion
M. A. C. Nascimento and W. A. Goddard III
Phys. Rev. A 16, 1559 (1977) CN 5476

108.
The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree-Fock Wavefunctions
F. W. Bobrowicz and W. A. Goddard III
In Modern Theoretical Chemistry: Methods of Electronic Structure Theory, H. F. Schaefer III, Ed. (Plenum Press, NY, 1977), Vol. 3, Chap. 4, pp. 79-127CN 5211

107.
Electronic States of Aminonitrene (1,1-Diazine): A Study of the Endwise Bonding of Dinitrogen
J. H. Davis and W. A. Goddard III
J. Am. Chem. Soc. 99, 7111 (1977) CN 5430

106.
Ab Initio Theoretical Results on the Stability of Cyclic Ozone
L. B. Harding and W. A. Goddard III
J. Chem. Phys. 67, 2377 (1977) CN 5599

105.
Ab Initio Studies on the Singlet-Triplet Splitting of Methylene (CH2)
L. B. Harding and W. A. Goddard III
J. Chem. Phys. 67, 1777 (1977) CN 5589

104.
Theoretical Studies of CH3, CH3+, and CH3- Using Correlated Wavefunctions
G. T. Surratt and W. A. Goddard III
Chem. Phys. 23, 39 (1977) CN 5463

103.
Intermediates in the Chemiluminescent Reaction of Singlet Oxygen with Ethylene: Ab Initio Studies
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 99, 4520 (1977) CN 5479

102.
Electronic States of Trimethylenemethane
J. H. Davis and W. A. Goddard III
J. Am. Chem. Soc. 99, 4242 (1977) CN 5423

101.
The Neutral Vacancy in Silicon and Diamond: Generalized Valence Bond Studies
G. T. Surratt and W. A. Goddard III
Solid State Comm. 22, 413 (1977) CN 5485

100.
Generalized Valence Bond Studies of the Electronic States of NiCH2 and NiCH3
A. K. Rappé and W. A. Goddard III
J. Am. Chem. Soc. 99, 3966 (1977) CN 5424

99.
Theoretical Studies of the Oxidized and Reduced States of a Model for the Active Site of Rubredoxin
R. A. Bair and W. A. Goddard III
J. Am. Chem. Soc. 99, 3505 (1977) CN 5446

98.
Ab Initio Effective Potentials for Silicon
A. Redondo, W. A. Goddard III, and T. C. McGill
Phys. Rev. B 15, 5038 (1977) CN 5324

97.
Molecular Description of Dioxygen Bonding in Hemoglobin
B. D. Olafson and W. A. Goddard III
Proc. Nat. Acad. Sci. USA 74, 1315 (1977) CN 5440

96.
Theoretical Studies of the Low-Lying States of Vinylidene
J. H. Davis, W. A. Goddard III, and L. B. Harding
J. Am. Chem. Soc. 99, 2919 (1977) CN 5431

95.
Vinylmethylene: Theoretical Investigations
J. H. Davis, W. A. Goddard III, and R. G. Bergman
J. Am. Chem. Soc. 99, 2427 (1977) CN 5418

94.
Ab Initio Theoretical Studies of the Rydberg States of Formaldehyde
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 99, 677 (1977) CN 5368

93.
The Theoretical Determination of the B $^1\Pi_u$ Potential Energy Curve for Li2
L. R. Kahn, T. H. Dunning, Jr., N. W. Winter, and W. A. Goddard III
J. Chem. Phys. 66, 1135 (1977) CN 5341

92.
Methanation of CO over Ni Catalyst: A Theoretical Study
W. A. Goddard III, S. P. Walch, A. K. Rappé, T. H. Upton, and C. F. Melius
J. Vac. Sci. Technol. 14, 416 (1977) CN 5472

91.
The Low Lying States of Ammonia: Generalized Valence Bond and Configuration Interaction Studies
R. Rianda, R. P. Frueholz, and W. A. Goddard III
Chem. Phys. 19, 131 (1977) CN 5425

90.
Generalized Valence Bond Description of the Low-Lying States of NiCO
S. P. Walch and W. A. Goddard III
J. Am. Chem. Soc. 98, 7908 (1976) CN 5303

89.
Relaxation of (111) Silicon Surface Atoms from Studies of Si4H9 Clusters
A. Redondo, W. A. Goddard III, T. C. McGill, and G. T. Surratt
Solid State Comm. 20, 733 (1976) and reprinted Solid State Comm. 21, 991 (1977)CN 5357

88.
The Low-Lying Excited States of Water, Methanol, and Dimethyl Ether
W. R. Wadt and W. A. Goddard III
Chem. Phys. 18, 1 (1976) CN 5322

87.
The Generalized Valence Bond Description of the Low-Lying States of Ketene
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 98, 6093 (1976) CN 5245

86.
The Nature of the Bonding of Li+ to H2O and NH3: Ab Initio Studies
R. L. Woodin, F. A. Houle, and W. A. Goddard III
Chem. Phys. 14, 461 (1976) CN 5281

85.
The Electronic Structure of Pyrazine: Configuration Interaction Calculations Using an Extended Basis
W. R. Wadt, W. A. Goddard III, and T. H. Dunning, Jr.
J. Chem. Phys. 65, 438 (1976) CN 5221

84.
Vinylmethylene and the Ring Opening of Cyclopropene: Ab Initio Generalized Valence Bond and Configuration Interaction Studies
J. H. Davis, W. A. Goddard III, and R. G. Bergman
J. Am. Chem. Soc. 98, 4015 (1976) CN 5200

83.
Orbital Optimization in Electronic Wavefunctions; Equations for Quadratic and Cubic Convergence in General Multiconfiguration Wavefunctions
L. G. Yaffe and W. A. Goddard III
Phys. Rev. A 13, 1682 (1976) CN 5212

82.
The Peroxy Radical Model for the Chemisorption of O2 Onto Silicon Surfaces
W. A. Goddard III, A. Redondo, and T. C. McGill
Solid State Comm. 18, 981 (1976) CN 5078

81.
The Ground and Excited States of Trimethylenemethane
J. H. Davis and W. A. Goddard III
J. Am. Chem. Soc. 98, 303 (1976) CN 5154

80.
Triplet States of the Amide Group: Trapped Electron Spectra of Formamide and Related Molecules
R. H. Staley, L. B. Harding, W. A. Goddard III, and J. L. Beauchamp
Chem. Phys. Lett. 36, 589 (1975) CN 5134

79.
The Generalized Valence Bond Description of O2
B. J. Moss, F. W. Bobrowicz, and W. A. Goddard III
J. Chem. Phys. 63, 4632 (1975) CN 5046

78.
The Generalized Valence Bond Description of the Valence States of Formamide
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 97, 6300 (1975) CN 5061

77.
The Generalized Valence Bond Description of the Low-Lying States of Formaldehyde
L. B. Harding and W. A. Goddard III
J. Am. Chem. Soc. 97, 6293 (1975) CN 5011

76.
Configuration Interaction Studies on Low-Lying States of O2
B. J. Moss and W. A. Goddard III
J. Chem. Phys. 63, 3523 (1975)

75.
Nature of the Excited States of He2
S. L. Guberman and W. A. Goddard III
Phys. Rev. A 12, 1203 (1975) CN 4937

74.
The Generalized Valence Bond Description of the Low-Lying States of Diazomethane
S. P. Walch and W. A. Goddard III
J. Am. Chem. Soc. 97, 5319 (1975) CN 5030

73.
Ozone Model for Bonding of an O2 to Heme in Oxyhemoglobin
W. A. Goddard III and B. D. Olafson
Proc. Nat. Acad. Sci. USA 72, 2335 (1975) CN 5015

72.
Configuration Interaction Studies of the Excited States of Water
N. W. Winter, W. A. Goddard III, and F. W. Bobrowicz
J. Chem. Phys. 62, 4325 (1975) CN 5025

71.
The Electronic Structure of the Criegee Intermediate: Ramifications for the Mechanism of Ozonolysis
W. R. Wadt and W. A. Goddard III
J. Am. Chem. Soc. 97, 3004 (1975) CN 4981

70.
Theoretical Description of the 2A'' and 2A' States of the Peroxyformyl Radical
N. W. Winter, W. A. Goddard III, and C. F. Bender
Chem. Phys. Lett. 33, 25 (1975) CN 5044

69.
Dipole Moments and Electric Field Gradients for Correlated Wavefunctions of NO: The X $^2\Pi$, A $^2\Sigma^+$, and D $^2\Sigma^+$ States
S. P. Walch and W. A. Goddard III
Chem. Phys. Lett. 33, 18 (1975) CN 5018

68.
Configuration Interaction Studies of O3 and O3+. Ground and Excited States
P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III
J. Chem. Phys. 62, 3912 (1975) CN 5053

67.
Spatially Projected Generalized Valence Bond Description of the pi-States of Allyl Radical
G. Levin and W. A. Goddard III
Theor. Chim. Acta. 37, 253 (1975) CN 4987

66.
The Electronic Structure of Pyrazine. A Valence Bond Model for Lone Pair Interactions
W. R. Wadt and W. A. Goddard III
J. Am. Chem. Soc. 97, 2034 (1975) CN 4970

65.
The Generalized Valence Bond Description of Allyl Radical
G. Levin and W. A. Goddard III
J. Am. Chem. Soc. 97, 1649 (1975) CN 4871

64.
Charge Transfer Process Using the Molecular Wavefunction Approach: The Asymmetric Charge Transfer and Excitation in Li + Na+ and Na + Li+
C. F. Melius and W. A. Goddard III
Phys. Rev. A 10, 1541 (1974) CN 4759

63.
Ab Initio Effective Potentials for Use in Molecular Quantum Mechanics
C. F. Melius and W. A. Goddard III
Phys. Rev. A 10, 1528 (1974) CN 4763

62.
Fe and Ni Ab Initio Effective Potentials for Use in Molecular Calculations
C. F. Melius, B. D. Olafson, and W. A. Goddard III
Chem. Phys. Lett. 28, 457 (1974) CN 4908

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 and W. A. Goddard III
J. Am. Chem. Soc. 96, 5996 (1974) CN 4868

60.
The Generalized Valence Bond $\pi$ Orbitals of Ethylene and Allyl Cation
G. Levin, W. A. Goddard III, and D. L. Huestis
Chem. Phys. 4, 409 (1974) CN 4776

59.
The Orbital Description of the Potential Energy Curves and Properties of the Lower Excited States of the BH Molecule
R. J. Blint and W. A. Goddard III
Chem. Phys. 3, 297 (1974) CN 4671

58.
Comparison of INDO and Ab Initio Methods for the Correlated Wave Functions of the Ground and Excited States of Ozone
W. R. Wadt and W. A. Goddard III
J. Am. Chem. Soc. 96, 1689 (1974) CN 4742

57.
The Rydberg Nature and Assignments of Excited States of the Water Molecule
W. A. Goddard III and W. J. Hunt
Chem. Phys. Lett. 24, 464 (1974) CN 4773

56.
The Generalized Valence Bond Description of Titanium Carbonyl
A. P. Mortola and W. A. Goddard III
J. Am. Chem. Soc. 96, 1 (1974) CN 4714

55.
Theoretical Evidence for Bound Electronic Excited States of Ozone
P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III
Chem. Phys. Lett. 23, 457 (1973) CN 4756

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, and W. A. Goddard III
Phys. Rev. A 8, 2436 (1973) CN 4670

53.
Generalized Valence Bond Description of Bonding in Low-Lying States of Molecules
W. A. Goddard III, T. H. Dunning, Jr., W. J. Hunt, and P. J. Hay
Accts. Chem. Res. 6, 368 (1973) CN 4622

52.
Theoretical Assignments of the Low-Lying Electronic States of Carbon Dioxide
N. W. Winter, C. F. Bender, and W. A. Goddard III
Chem. Phys. Lett. 20, 489 (1973) CN 4669

51.
Orbital Description and Properties of the BH Molecule
R. J. Blint and W. A. Goddard III
J. Chem. Phys. 57, 5296 (1972) CN 4144

50.
Generalized Valence Bond Description of Simple Alkanes, Ethylene and Acetylene
P. J. Hay, W. J. Hunt, and W. A. Goddard III
J. Am. Chem. Soc. 94, 8293 (1972) CN 4407

49.
Theoretical Studies of Nonresonant Charge-Transfer Processes Using a Multistate Molecular Wavefunctions Approach: $Li + 
Na^+ \leftrightarrow Li^+ + Na$
C. F. Melius and W. A. Goddard III
Phys. Rev. Lett. 29, 975 (1972) CN 4493

48.
The Valence Bond Aufbau Principle for Molecular Excited States
D. L. Huestis and W. A. Goddard III
Chem. Phys. Lett. 16, 157 (1972) CN 4472

47.
The Theoretical Description of an Asymmetric, Nonresonant Charge Transfer Process; $Li + 
Na^+ \leftrightarrow Li^+ + Na$. The Two-State Approximation
C. F. Melius and W. A. Goddard III
Chem. Phys. Lett. 15, 524 (1972) CN 4458

46.
The Role of Kinetic Energy in Chemical Binding: II. Contragradience
W. A. Goddard III and C. W. Wilson, Jr.
Theor. Chim. Acta. 26, 211 (1972) CN 4251

45.
The Role of Kinetic Energy in Chemical Binding: I. The Nonclassical or Exchange Kinetic Energy
C. W. Wilson, Jr., and W. A. Goddard III
Theor. Chim. Acta. 26, 195 (1972) CN 3917

44.
Multiconfiguration Wavefunctions for the Lowest ($\pi \pi$*) Excited State of Ethylene
C. F. Bender, T. H. Dunning, Jr., H. F. Schaefer III, W. A. Goddard III, and W. J. Hunt
Chem. Phys. Lett. 15, 171 (1972) CN 4436

43.
Self-Consistent Procedures for Generalized Valence Bond Wavefunctions: Applications H3, BH, H2O, C2H6, and O2
W. J. Hunt, P. J. Hay, and W. A. Goddard III
J. Chem. Phys. 57, 738 (1972) CN 4364

42.
The Generalized Valence Bond View of Molecules; The BHn Series
W. A. Goddard III and R. J. Blint
Chem. Phys. Lett. 14, 616 (1972) CN 4433

41.
Ab Initio Calculations on the $H_2 + D_2 \leftrightarrow 
2HD$ Four-Center Exchange Reactions: II. Orbitals, Contragradience, and the Reaction Surface
C. W. Wilson, Jr., and W. A. Goddard III
J. Chem. Phys. 56, 5913 (1972) CN 4029

40.
On the Origin of Energy Barriers in the Excited States of He2
S. L. Guberman and W. A. Goddard III
Chem. Phys. Lett. 14, 460 (1972) CN 4404

39.
Theoretical Results for the Excited States of Ozone
P. J. Hay and W. A. Goddard III
Chem. Phys. Lett. 14, 46 (1972) CN 4400

38.
Orbital Description of the Excited States of LiH
C. F. Melius and W. A. Goddard III
J. Chem. Phys. 56, 3348 (1972) CN 4146

37.
Use of Ab Initio G1 Effective Potentials for Calculations of Molecular Excited States
C. F. Melius, W. A. Goddard III, and L. R. Kahn
J. Chem. Phys. 56, 3342 (1972) CN 4130

36.
Ab Initio Effective Potentials for Use in Molecular Calculations
L. R. Kahn and W. A. Goddard III
J. Chem. Phys. 56, 2685 (1972) CN 4171

35.
Generalized Valence Bond Wavefunctions for the Low Lying States of Methylene
P. J. Hay, W. J. Hunt, and W. A. Goddard III
Chem. Phys. Lett. 13, 30 (1972) CN 4360

34.
Selection Rules for Chemical Reactions Using the Orbital Phase Continuity Principle
W. A. Goddard III
J. Am. Chem. Soc. 94, 793 (1972) CN 4234

33.
Theoretical Investigations of the Trimethylene Biradical
P. J. Hay, W. J. Hunt, and W. A. Goddard III
J. Am. Chem. Soc. 94, 638 (1972) CN 4269

32.
A Generalized Orbital Description of the Reactions of Small Molecules
W. A. Goddard III and R. C. Ladner
J. Am. Chem. Soc. 93, 6750 (1971) CN 4203

31.
Group Theoretical Selection Rules for Electron-Impact Spectroscopy
W. A. Goddard III, D. L. Huestis, D. C. Cartwright, and S. Trajmar
Chem. Phys. Lett. 11, 329 (1971) CN 4310

30.
The Effect of Symmetry Restrictions upon the Hyperfine Properties
P. J. Hay and W. A. Goddard III
Chem. Phys. Lett. 9, 356 (1971) CN 4222

29.
The Use of the GI Method in Band Calculations on Solids
W. A. Goddard III and P. M. O'Keefe
In Computational Methods in Band Theory, P. M. Marcus, J. F. Janak, and A. R. Williams, Eds. (Plenum Press, New York, 1971), pp. 542-569 CN 4129

28.
The Orbital Phase Continuity Principle and Selection Rules for Concerted Reactions
W. A. Goddard III
J. Am. Chem. Soc. 92, 7520 (1970) CN 4097

27.
Spin-Generalized SCF Wavefunctions for H2O, OH, and O
S. L. Guberman and W. A. Goddard III
J. Chem. Phys. 53, 1803 (1970) CN 4012

26.
The Incorporation of Quadratic Convergence into Open-Shell Self-Consistent Field Equations
W. J. Hunt, W. A. Goddard III, and T. H. Dunning, Jr.
Chem. Phys. Lett. 6, 147 (1970) CN 4038

25.
A New Type of Wavefunction for BH
R. J. Blint, W. A. Goddard III, R. C. Ladner, and W. E. Palke
Chem. Phys. Lett. 5, 302 (1970) CN 4009

24.
Exchange Kinetic Energy, Contragradience, and Chemical Binding
C. W. Wilson, Jr., and W. A. Goddard III
Chem. Phys. Lett. 5, 45 (1970) CN 3994

23.
The Symmetric Group and the Spin Generalized SCF Method
W. A. Goddard III
Intl. J. Quantum Chem. III S, 593 (1970) CN 3830

22.
The Optimum Orbitals for the $H_2 + D \leftrightarrow 
H + HD$ Exchange Reaction
W. A. Goddard III and R. C. Ladner
Intl. J. Quantum Chem. III S, 63 (1969) CN 3823

21.
The Proper Treatment of Off-Diagonal Lagrange Multipliers and Coupling Operators in Self-Consistent Field Equations
W. A. Goddard III, T. H. Dunning, Jr., and W. J. Hunt
Chem. Phys. Lett. 4, 231 (1969) CN 3940

20.
The Theoretical Description of the ($\pi \pi$*) Excited States of Ethylene
T. H. Dunning, Jr., W. J. Hunt, and W. A. Goddard III
Chem. Phys. Lett. 4, 147 (1969) CN 3924

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, Jr., and W. A. Goddard III
Chem. Phys. Lett. 3, 606 (1969) CN 3868

18.
New Approach to Energy-Band Calculations with Results for Lithium Metal
P. M. O'Keefe and W. A. Goddard III
Phys. Rev. Lett. 23, 300 (1969) CN 3881

17.
Improved Quantum Theory of Many-Electron Systems: V. The Spin-Coupling Optimized GI Method
R. C. Ladner and W. A. Goddard III
J. Chem. Phys. 51, 1073 (1969) CN 3807

16.
Ab Initio Calculations on the H2 + D2 = 2HD Four-Center Exchange Reaction: I. Elements of the Reaction Surface
C. W. Wilson, Jr., and W. A. Goddard III
J. Chem. Phys. 51, 716 (1969) CN 3669

15.
Excited States of H2O Using Improved Virtual Orbitals
W. J. Hunt and W. A. Goddard III
Chem. Phys. Lett. 3, 414 (1969) CN 3859

14.
Core Polarization and Hyperfine Structure of the B, C, N, O, and F Atoms
W. A. Goddard III
Phys. Rev. 182, 48 (1969) CN 3747

13.
Electronic Structure of LiH According to a Generalization of the Valence-Bond Method
W. E. Palke and W. A. Goddard III
J. Chem. Phys. 50, 4524 (1969) CN 3602

12.
Lithium Energy-Band Structure Calculations Using Ab Initio Pseudopotentials
P. M. O'Keefe and W. A. Goddard III
Phys. Rev. 180, 747 (1969) CN 3755

11.
A Direct Test of the Validity of the Use of Pseudopotentials in Molecules
L. R. Kahn and W. A. Goddard III
Chem. Phys. Lett. 2, 667 (1968) CN 3780

10.
Magnetic Hyperfine Structure and Core Polarization in the Excited States of Lithium
W. A. Goddard III
Phys. Rev. 176, 106 (1968) CN 3703

9.
New Foundation for the Use of Pseudopotentials in Metals
W. A. Goddard III
Phys. Rev. 174, 659 (1968) CN 3631

8.
Concerning the Stability of the Negative Ions H- and Li-
W. A. Goddard III
Phys. Rev. 172, 7 (1968) CN 3634

7.
Improved Quantum Theory of Many-Electron Systems: IV. Properties of GF Wavefunctions
W. A. Goddard III
J. Chem. Phys. 48, 5337 (1968) CN 3575

6.
New Type of Wave Function for Li, Be+, and B++
W. A. Goddard III
Phys. Rev. 169, 120 (1968) CN 3578

5.
Wavefunctions and Correlation Energies for Two-, Three-, and Four-Electron Atoms
W. A. Goddard III
J. Chem. Phys. 48, 1008 (1968) CN 3505

4.
Improved Quantum Theory of Many-Electron Systems: III. The GF Method
W. A. Goddard III
J. Chem. Phys. 48, 450 (1968) CN 3514

3.
Magnetic Hyperfine Structure of Lithium
W. A. Goddard III
Phys. Rev. 157, 93 (1967) CN 3424

2.
Improved Quantum Theory of Many-Electron Systems: II. The Basic Method
W. A. Goddard III
Phys. Rev. 157, 81 (1967) CN 3315

1.
Improved Quantum Theory of Many-Electron Systems: I. Construction of Eigenfunctions of S2 Which Satisfy Pauli's Principle
W. A. Goddard III
Phys. Rev. 157, 73 (1967) CN 3312

Revised 04/11/16