Goddard, William Andrew

Article from CaltechAUTHORS

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• Kam, Victor Wai Tak and Goddard, William A., III (2008) Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements; Journal of Chemical Theory and Computation; Vol. 4; No. 12; 2160-2169; PMCID PMC4692055; 10.1021/ct800196k
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• Abou-Rachid, H. and Song, Y., et el. (2008) Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations; Journal of Physical Chemistry A; Vol. 112; No. 46; 11914-11920; 10.1021/jp8026644
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• van Duin, Adri C. T. and Merinov, Boris V., et el. (2008) ReaxFF Reactive Force Field for the Y-Doped BaZrO_3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems; Journal of Physical Chemistry A; Vol. 112; No. 45; 11414-11422; 10.1021/jp801082q
• Goddard, William A., III and Chenoweth, Kimberley, et el. (2008) Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts; Topics in catalysis; Vol. 50; No. 1-4; 2-18; 10.1007/s11244-008-9096-x
• Grasselli, Robert K. and Goddard, William A., III (2008) Recent advances in selective oxidation catalysis; Topics in Catalysis; Vol. 50; No. 1-4; 1-1; 10.1007/s11244-008-9105-0
• Järvi, T. T. and Kuronen, A., et el. (2008) Development of a ReaxFF description for gold; European Physical Journal B; Vol. 66; No. 1; 75-79; 10.1140/epjb/e2008-00378-3
• Benitez, Diego and Tkatchouk, Ekaterina, et el. (2008) Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules; Journal of the American Chemical Society; Vol. 130; No. 45; 14928-14929; 10.1021/ja805953u
• Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2008) Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model; Journal of Physical Chemistry A; Vol. 112; No. 38; 9104-9112; 10.1021/jp804373p
• Chenoweth, Kimberly and van Duin, Adri C. T., et el. (2008) Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts; Journal of Physical Chemistry C; Vol. 112; No. 37; 14645-14654; 10.1021/jp802134x
• Chenoweth, D. M. and Chenoweth, K., et el. (2008) Lancifodilactone G : insights about an unusually stable enol; Journal of Organic Chemistry; Vol. 73; No. 17; 6853-6856; 10.1021/jo8012385
• Han, Sang Soo and Goddard, William A., III (2008) High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations; Journal of Physical Chemistry C; Vol. 112; No. 35; 13431-13436; 10.1021/jp800832b
• Han, Sang Soo and Furukawa, Hiroyasu, et el. (2008) Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials; Journal of the American Chemical Society; Vol. 130; No. 35; 11580-11581; 10.1021/ja803247y
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• Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field; Journal of Physical Chemistry C; Vol. 112; No. 33; 12663-12668; 10.1021/jp711825a
• Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field; Journal of Physical Chemistry C; Vol. 112; No. 33; 12663-12668; 10.1021/jp711825a
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• Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2008) Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models; Journal of Physical Chemistry B; Vol. 112; No. 32; 9709-9719; 10.1021/jp802665d
• Xu, Zhitao and Oxgaard, Jonas, et el. (2008) The Mechanism by Which Ionic Liquids Enable Shilov-Type CH Activation in an Oxidizing Medium; Organometallics; Vol. 27; No. 15; 3770-3773; 10.1021/om800274f
• Bray, Jenelle K. and Goddard, William A., III (2008) The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists; Journal of Molecular Graphics and Modelling; Vol. 27; No. 1; 66-81; 10.1016/j.jmgm.2008.02.006
• Matsuda, Yuki and Deng, Wei-Qiao, et el. (2008) Improving Contact Resistance at the Nanotube−Cu Electrode Interface Using Molecular Anchors; Journal of Physical Chemistry C; Vol. 112; No. 29; 11042-11049; 10.1021/jp8021776
• McAlpine, Michael C. and Agnew, Heather D., et el. (2008) Peptide−Nanowire Hybrid Materials for Selective Sensing of Small Molecules; Journal of the American Chemical Society; Vol. 130; No. 29; 9583-9589; PMCID PMC3716463; 10.1021/ja802506d
• Bryantsev, Vyacheslav S. and de Jong, Wibe A., et el. (2008) Two-Electron Three-Centered Bond in Side-On (η^2) Uranyl(V) Superoxo Complexes; Journal of Physical Chemistry A; Vol. 112; No. 26; 5777-5780; 10.1021/jp804202q
• Jang, Yun Hee and Goddard, William A., III (2008) Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study; Journal of Physical Chemistry C; Vol. 112; No. 23; 8715-8720; 10.1021/jp800201z
• Ojwang, J. G. O. and van Santen, Rutger, et el. (2008) Modeling the sorption dynamics of NaH using a reactive force field; Journal of Chemical Physics; Vol. 128; No. 16; Art. No. 164714; 10.1063/1.2908737
• van Duin, Adri C. T. and Merinov, Boris V., et el. (2008) ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia; Journal of Physical Chemistry A; Vol. 112; No. 14; 3133-3140; 10.1021/jp076775c
• Liu, Pingfang and Theruvathu, Jacob A., et el. (2008) Mechanisms of base selection by the E.coli mispaired uracil glycosylase; Journal of Biological Chemistry; Vol. 283; No. 14; 8829-8836; PMCID PMC2276368; 10.1074/jbc.M707174200
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• Diallo, Mamadou S. and Arasho, Wondwossen, et el. (2008) Dendritic Chelating Agents. 2. U(VI) Binding to Poly(amidoamine) and Poly(propyleneimine) Dendrimers in Aqueous Solutions; Environmental Science and Technology; Vol. 42; No. 5; 1572-1579; 10.1021/es0715905
• Wu, Yongfu and Shuler, Patrick J., et el. (2008) An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds; SPE Journal; Vol. 13; No. 1; 26-34; 10.2118/99612-PA
• Sanz-Navarro, Carlos F. and Åstrand, Per-Olof, et el. (2008) Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets; Journal of Physical Chemistry A; Vol. 112; No. 7; 1392-1402; 10.1021/jp074806y
• Sandler, S. I. and Wang, S., et el. (2008) Reply to "Comments on 'Refinement of COSMO−SAC and the Applications'"; Industrial & Engineering Chemistry Research; Vol. 47; No. 4; 1353-1354; 10.1021/ie071600a
• Chenoweth, Kimberly and van Duin, Adri C. T., et el. (2008) ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation; Journal of Physical Chemistry A; Vol. 112; No. 5; 1040-1053; 10.1021/jp709896w
• Conley, Brian L. and Ganesh, Somesh K., et el. (2008) Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state; Angewandte Chemie International Edition; Vol. 47; No. 41; 7849-7852; 10.1002/anie.200802575
• Gonzales, Jason M. and DiStasio, Robert, Jr., et el. (2007) Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M−CH_3 Bond; Journal of the American Chemical Society; Vol. 129; No. 51; 15794-15804; 10.1021/ja0714742
• De Barros Bouchet, M. I. and Matta, C., et el. (2007) Superlubricity mechanism of diamond-like carbon with glycerol. Coupling of experimental and simulation studies; Journal of Physics: Conference Series; Vol. 89; Art. No. 012003; 10.1088/1742-6596/89/1/012003
• Jang, Yun Hee and Blanco, Mario, et el. (2007) Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations; Journal of Physical Chemistry B; Vol. 111; No. 46; 13173-13179; 10.1021/jp072792q
• Pudar, Sanja and Oxgaard, Jonas, et el. (2007) Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations; Journal of Physical Chemistry C; Vol. 111; No. 44; 16405-16415; 10.1021/jp074452a
• Su, Julius T. and Goddard, William A., III (2007) Excited Electron Dynamics Modeling of Warm Dense Matter; Physical Review Letters; Vol. 99; No. 18; Art. No. 185003; 10.1103/PhysRevLett.99.185003
• Heo, Jiyoung and Vaidehi, Nagarajan, et el. (2007) Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site; Journal of Molecular Graphics and Modelling; Vol. 26; No. 4; 800-812; PMCID PMC2151207; 10.1016/j.jmgm.2007.07.003
• Toberer, E. S. and Sasaki, K. A., et el. (2007) Local structure of interstitial Zn in β-Zn_4Sb_3; Physica Status Solidi - Rapid Research Letters; Vol. 1; No. 6; 253-255; 10.1002/pssr.200701168
• Han, Sang Soo and Goddard, William A., III (2007) Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior; Journal of Physical Chemistry C; Vol. 111; No. 42; 15185-15191; 10.1021/jp075389s
• Buehler, Markus J. and Tang, Harvey, et el. (2007) Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals; Physical Review Letters; Vol. 99; No. 16; Art. No. 165502; 10.1103/PhysRevLett.99.165502
• Keith, John A. and Nielsen, Robert J., et el. (2007) Unraveling the Wacker Oxidation Mechanisms; Journal of the American Chemical Society; Vol. 129; No. 41; 12342-12343; 10.1021/ja072400t
• Nomura, Ken-ichi and Kalia, Rajiv K., et el. (2007) Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation; Physical Review Letters; Vol. 99; No. 14; Art. No. 148303; 10.1103/PhysRevLett.99.148303
• Keith, John A. and Behenna, Douglas C., et el. (2007) The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands; Journal of the American Chemical Society; Vol. 129; No. 39; 11876-11877; 10.1021/ja070516j
• Diallo, Mamadou S. and Falconer, Kwesi, et el. (2007) Dendritic Anion Hosts: Perchlorate Uptake by G5-NH_2 Poly(propyleneimine) Dendrimer in Water and Model Electrolyte Solutions; Environmental Science and Technology; Vol. 41; No. 18; 6521-6527; 10.1021/es0710959
• Li, Youyong and Zhu, Fangqiang, et el. (2007) Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist; Journal of the American Chemical Society; Vol. 129; No. 35; 10720-10731; PMCID PMC2535578; 10.1021/ja070865d
• Keith, Jason M. and Goddard, William A., III, et el. (2007) Pd-Mediated Activation of Molecular Oxygen: Pd(0) versus Direct Insertion; Journal of the American Chemical Society; Vol. 129; No. 34; 10361-10369; 10.1021/ja070462d
• Deng, Wei-Qiao and Matsuda, Yuki, et el. (2007) Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics; Journal of the American Chemical Society; Vol. 129; No. 32; 9834-9835; 10.1021/ja061443r
• Matsuda, Yuki and Deng, Wei-Qiao, et el. (2007) Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics; Journal of Physical Chemistry C; Vol. 111; No. 29; 11113-11116; 10.1021/jp072794a
• Han, Sang Soo and Goddard, William A., III (2007) Lithium-Doped Metal-Organic Frameworks for Reversible H_2 Storage at Ambient Temperature; Journal of the American Chemical Society; Vol. 129; No. 27; 8422-8423; 10.1021/ja072599+
• Tahir-Kheli, Jamil and Goddard, William A., III (2007) Chiral plaquette polaron theory of cuprate superconductivity; Physical Review B; Vol. 76; No. 1; Art. No. 014514; 10.1103/PhysRevB.76.014514
• Maiti, Prabal K. and Pascal, Tod A., et el. (2007) Understanding DNA based Nanostructures; Journal of Nanoscience and Nanotechnology; Vol. 7; No. 6; 1712-1720; 10.1166/jnn.2007.704
• Bryantsev, Vyacheslav S. and Diallo, Mamadou S., et el. (2007) pK_a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model; Journal of Physical Chemistry A; Vol. 111; No. 20; 4422-4430; 10.1021/jp071040t
• Cheng, Mu-Jeng and Chenoweth, Kimberly, et el. (2007) Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V_4O_(10)Cluster; Journal of Physical Chemistry C; Vol. 111; No. 13; 5115-5127; 10.1021/jp0663917
• Zhang, Qing and Qi, Yue, et el. (2007) Origin of static friction and its relationship to adhesion at the atomic scale; Physical Review B; Vol. 75; No. 14; Art. No. 144114; 10.1103/PhysRevB.75.144114
• Cozmuta, Ioana and Blanco, Mario, et el. (2007) Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations; Journal of Physical Chemistry B; Vol. 111; No. 12; 3151-3166; 10.1021/jp062942h
• Kim, Yong-Hoon and Goddard, William A., III (2007) Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches; Journal of Physical Chemistry C; Vol. 111; No. 12; 4831-4837; 10.1021/jp065302n
• Oxgaard, Jonas and Tenn, William J., III, et el. (2007) Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism; Organometallics; Vol. 26; No. 7; 1565-1567; 10.1021/om061189b
• Gonzales, Jason M. and Oxgaard, Jonas, et el. (2007) Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands; Organometallics; Vol. 26; No. 6; 1505-1511; 10.1021/om0606901
• Jang, Seung Soon and Goddard, William A., III, et el. (2007) Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations; Journal of Physical Chemistry B; Vol. 111; No. 7; 1729-1737; 10.1021/jp0656330
• Jang, Seung Soon and Goddard, William A., III (2007) Structures and Transport Properties of Hydrated Water-Soluble Dendrimer-Grafted Polymer Membranes for Application to Polymer Electrolyte Membrane Fuel Cells: Classical Molecular Dynamics Approach; Journal of Physical Chemistry C; Vol. 111; No. 6; 2759-2769; 10.1021/jp066014u
• Jacob, Timo and Blanco, Mario, et el. (2007) Linking Molecular Switches to Platinum Electrodes Studied with DFT; Journal of Physical Chemistry C; Vol. 111; No. 6; 2749-2758; 10.1021/jp0632844
• Ryman-Rasmussen, Jessica P. and Griffith, Adam, et el. (2007) Functional selectivity of dopamine D_1 receptor agonists in regulating the fate of internalized receptors; Neuropharmacology; Vol. 52; No. 2; 562-575; PMCID PMC1855220; 10.1016/j.neuropharm.2006.08.028
• Yu, Hongbin and Webb, Lauren J., et el. (2006) Scanning Tunneling Microscopy of Ethylated Si(111) Surfaces Prepared by a Chlorination/Alkylation Process; Journal of Physical Chemistry B; Vol. 110; No. 47; 23898-23903; 10.1021/jp063655g
• Su, Haibin and Goddard, William A., III, et el. (2006) Dynamic friction force in a carbon peapod oscillator; Nanotechnology; Vol. 17; No. 22; 5691-5695; 10.1088/0957-4484/17/22/026
• Keith, Jason M. and Muller, Richard P., et el. (2006) Mechanism of Direct Molecular Oxygen Insertion in a Palladium(II)−Hydride Bond; Inorganic Chemistry; Vol. 45; No. 24; 9631-9633; 10.1021/ic061392z
• Zhang, Qingsong and Goddard, William A., III (2006) Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric; Applied Physics Letters; Vol. 89; No. 18; Art. No. 182903; 10.1063/1.2374676
• Tenn, William J., III and Young, Kenneth J. H., et el. (2006) Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex; Organometallics; Vol. 25; No. 21; 5173-5175; 10.1021/om060657e
• Duan, Gang and Lind, Mary Laura, et el. (2006) Strong configurational dependence of elastic properties for a binary model metallic glass; Applied Physics Letters; Vol. 89; No. 15; Art. No. 151901; 10.1063/1.2360203
• Zhang, Qingsong and Çağin, Tahir, et el. (2006) The ferroelectric and cubic phases in BaTiO_3 ferroelectrics are also antiferroelectric; Proceedings of the National Academy of Sciences of the United States of America; Vol. 103; No. 40; 14695-14700; PMCID PMC1595414; 10.1073/pnas.0606612103
• Young, Kenneth J. H. and Meier, Steven K., et el. (2006) Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4'-di-tert-butyl-2,2-Bipyridine Complex; Organometallics; Vol. 25; No. 20; 4734-4737; 10.1021/om060410h
• Li, Youyong and Goddard, William A., III (2006) Continuous Self-Avoiding Walk with Application to the Description of Polymer Chains; Journal of Physical Chemistry B; Vol. 110; No. 37; 18134-18137; 10.1021/jp064374b
• Vaidehi, Nagarajan and Schyler, Sabine, et el. (2006) Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed by Experimental Validation; Journal of Biological Chemistry; Vol. 281; No. 37; 27613-27620; 10.1074/jbc.M601389200
• Gama, Cristal I. and Tully, Sarah E., et el. (2006) Sulfation patterns of glycosaminoglycans encode molecular recognition and activity; Nature Chemical Biology; Vol. 2; No. 9; 467-473; 10.1038/nchembio810
• Trabanino, Rene J. and Vaidehi, Nagarajan, et el. (2006) Exploring the Molecular Mechanism for Color Distinction in Humans; Journal of Physical Chemistry B; Vol. 110; No. 34; 17230-17239; 10.1021/jp057144q
• Nemanick, E. Joseph and Solares, Santiago D., et el. (2006) Quantum Mechanics Calculations of the Thermodynamically Controlled Coverage and Structure of Alkyl Monolayers on Si(111) Surfaces; Journal of Physical Chemistry B; Vol. 110; No. 30; 14842-14848; 10.1021/jp060640+
• Nielsen, Robert J. and Goddard, William A., III (2006) Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes; Journal of the American Chemical Society; Vol. 128; No. 30; 9651-9660; 10.1021/ja060915z
• Wang, Shu and Lin, Shiang-Tai, et el. (2006) Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances; Industrial & Engineering Chemistry Research; Vol. 45; No. 16; 5426-5434; 10.1021/ie050352k
• Conley, Brian L. and Ganesh, Somesh K., et el. (2006) Facile Functionalization of a Metal Carbon Bond by O-Atom Transfer; Journal of the American Chemical Society; Vol. 128; No. 28; 9018-9019; 10.1021/ja062417w
• Goddard, William A., III and van Duin, Adri, et el. (2006) Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO_x; Topics in Catalysis; Vol. 38; No. 1-3; 93-103; 10.1007/s11244-006-0074-x
• Kim, Hugh I. and Goddard, William A., III, et el. (2006) Cluster Phase Chemistry: Gas-Phase Reactions of Anionic Sodium Salts of Dicarboxylic Acid Clusters with Water Molecules; Journal of Physical Chemistry A; Vol. 110; No. 25; 7777-7786; 10.1021/jp055944v
• Kim, Yong-Hoon and Tahir-Kheli, Jamil, et el. (2006) First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices; Physical Review B; Vol. 73; No. 23; Art. No. 235419; 10.1103/PhysRevB.73.235419
• Ziatdinov, Vadim R. and Oxgaard, Jonas, et el. (2006) Carboxylic Solvents and O-Donor Ligand Effects on CH Activation by Pt(II); Journal of the American Chemical Society; Vol. 128; No. 23; 7404-7405; 10.1021/ja060973k
• Conley, Brian L. and Tenn, William J., III, et el. (2006) Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons; Journal of Molecular Catalysis A: Chemical; Vol. 251; No. 1-2; 8-23; 10.1016/j.molcata.2006.02.035
• Wang, S. and Lin, S.-T., et el. (2006) Reply to the Comment on "Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances"; Industrial & Engineering Chemistry Research; Vol. 45; No. 10; 3767-3767; 10.1021/ie060279d
• McClendon, Christopher L. and Vaidehi, Nagarajan, et el. (2006) Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations; Protein Engineering, Design and Selection; Vol. 19; No. 5; 195-203; 10.1093/protein/gzl001
• Solares, Santiago D. and Michalak, David J., et el. (2006) Theoretical Investigation of the Structure and Coverage of the Si(111)−OCH_3 Surface; Journal of Physical Chemistry B; Vol. 110; No. 16; 8171-8175; 10.1021/jp056796b
• Jang, Yun Hee and Goddard, William A., III (2006) Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model; Journal of Physical Chemistry B; Vol. 110; No. 15; 7660-7665; 10.1021/jp055473c
• Jang, Seung Soon and Goddard, William A., III (2006) Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations; Journal of Physical Chemistry B; Vol. 110; No. 15; 7992-8001; 10.1021/jp056685c
• Kim, Yong-Hoon and Jang, Seung Soon, et el. (2006) Possible performance improvement in [2]catenane molecular electronic switches; Applied Physics Letters; Vol. 88; No. 16; Art. No. 163112; 10.1063/1.2195087
• Tong, Chinghang and Blanco, Mario, et el. (2006) Secondary Organic Aerosol Formation by Heterogeneous Reactions of Aldehydes and Ketones: A Quantum Mechanical Study; Environmental Science and Technology; Vol. 40; No. 7; 2333-2338; 10.1021/es0519785
• Solares, Santiago D. and Yu, Hongbin, et el. (2006) Chlorination−Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits; Journal of the American Chemical Society; Vol. 128; No. 12; 3850-3851; 10.1021/ja055408g
• Spijker, Peter and Vaidehi, Nagarajan, et el. (2006) Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist; Proceedings of the National Academy of Sciences of the United States of America; Vol. 103; No. 13; 4882-4887; PMCID PMC1458764; 10.1073/pnas.0511329103
• Oxgaard, Jonas and Bhalla, Gaurav, et el. (2006) Mechanistic Investigation of Iridium-Catalyzed Hydrovinylation of Olefins; Organometallics; Vol. 25; No. 7; 1618-1625; 10.1021/om050890x
• Keith, John A. and Oxgaard, Jonas, et el. (2006) Inaccessibility of β-Hydride Elimination from −OH Functional Groups in Wacker-Type Oxidation; Journal of the American Chemical Society; Vol. 128; No. 10; 3132-3133; 10.1021/ja0533139
• Buehler, Markus J. and van Duin, Adri C. T., et el. (2006) Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field; Physical Review Letters; Vol. 96; No. 9; Art. No. 095505; 10.1103/PhysRevLett.96.095505
• Ludwig, Jeffery and Vlachos, Dionisios G., et el. (2006) Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field; Journal of Physical Chemistry B; Vol. 110; No. 9; 4274-4282; 10.1021/jp0561064
• Maiti, Prabal K. and Pascal, Tod A., et el. (2006) Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution; Biophysical Journal; Vol. 90; No. 5; 1463-1479; PMCID PMC1367300; 10.1529/biophysj.105.064733
• Persson, P. and Lundqvist, M. J., et el. (2006) Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals; Journal of Chemical Theory and Computation; Vol. 2; No. 2; 441-451; 10.1021/ct050141x
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• Hall, Spencer E. and Floriano, Wely B., et el. (2004) Predicted 3-D Structures for Mouse I7 and Rat I7 Olfactory Receptors and Comparison of Predicted Odor Recognition Profiles with Experiment; Chemical Senses; Vol. 29; No. 7; 595-616; 10.1093/chemse/bjh063
• Jang, Seung Soon and Lin, Shiang-Tai, et el. (2004) Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate; Journal of Physical Chemistry B; Vol. 108; No. 32; 12130-12140; 10.1021/jp048773n
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• Jacob, Timo and Goddard, William A., III (2004) Agostic Interactions and Dissociation in the First Layer of Water on Pt(111); Journal of the American Chemical Society; Vol. 126; No. 30; 9360-9368; 10.1021/ja049920y
• Su, Haibin and Strachan, Alejandro, et el. (2004) Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE); Physical Review B; Vol. 70; No. 6; Art. No. 064101; 10.1103/PhysRevB.70.064101
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• Nielsen, Robert J. and Keith, Jason M., et el. (2004) A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by (−)-Sparteine−Pd^(II) Complexes; Journal of the American Chemical Society; Vol. 126; No. 25; 7967-7974; 10.1021/ja031911m
• Deng, Wei-Qiao and Goddard, William A., III (2004) Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations; Journal of Physical Chemistry B; Vol. 108; No. 25; 8614-8621; 10.1021/jp0495848
• Jacob, Timo and Goddard, William A., III (2004) Adsorption of Atomic H and O on the (111) Surface of Pt_3Ni Alloys; Journal of Physical Chemistry B; Vol. 108; No. 24; 8311-8323; 10.1021/jp049971h
• Rogstad, Daniel K. and Heo, Jiyoung, et el. (2004) 5-Formyluracil-Induced Perturbations of DNA Function; Biochemistry; Vol. 43; No. 19; 5688-5697; 10.1021/bi030247j
• Floriano, Wely B. and Vaidehi, Nagarajan, et el. (2004) Making Sense of Olfaction through Predictions of the 3-D Structure and Function of Olfactory Receptors; Chemical Senses; Vol. 29; No. 4; 269-290; 10.1093/chemse/bjh030
• Molinero, Valeria and Çağin, Tahir, et el. (2004) Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation; Journal of Physical Chemistry A; Vol. 108; No. 17; 3699-3712; 10.1021/jp036680k
• Trabanino, Rene J. and Hall, Spencer E., et el. (2004) First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin; Biophysical Journal; Vol. 86; No. 4; 1904-1921; PMCID PMC1304048; 10.1016/s0006-3495(04)74256-3
• Diallo, Mamadou S. and Christie, Simone, et el. (2004) Dendritic Chelating Agents. 1. Cu(II) Binding to Ethylene Diamine Core Poly(amidoamine) Dendrimers in Aqueous Solutions; Langmuir; Vol. 20; No. 7; 2640-2651; 10.1021/la036108k
• Xu, Xin and Goddard, William A., III (2004) Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories; Journal of Physical Chemistry A; Vol. 108; No. 12; 2305-2313; 10.1021/jp035869t
• Kalani, M. Yashar S. and Vaidehi, Nagarajan, et el. (2004) The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists; Proceedings of the National Academy of Sciences of the United States of America; Vol. 101; No. 11; 3815-3820; PMCID PMC374327; 10.1073/pnas.0400100101
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• Freddolino, Peter L. and Kalani, M. Yashar S., et el. (2004) Predicted 3D structure for the human β2 adrenergic receptor and its binding site for agonists and antagonists; Proceedings of the National Academy of Sciences of the United States of America; Vol. 101; No. 9; 2736-2741; PMCID PMC365690; 10.1073/pnas.0308751101
• Li, Youyong and Lin, Shiang-Tai, et el. (2004) Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation; Journal of the American Chemical Society; Vol. 126; No. 6; 1872-1885; 10.1021/ja038617e
• Molinero, Valeria and Goddard, William A., III (2004) M3B: A Coarse Grain Force Field for Molecular Simulations of Malto-Oligosaccharides and Their Water Mixtures; Journal of Physical Chemistry B; Vol. 108; No. 4; 1414-1427; 10.1021/jp0354752
• Oxgaard, Jonas and Goddard, William A., III (2004) Mechanism of Ru(II)-Catalyzed Olefin Insertion and C−H Activation from Quantum Chemical Studies; Journal of the American Chemical Society; Vol. 126; No. 2; 442-443; 10.1021/ja038399p
• Zhang, Qing and Çağin, Tahir, et el. (2004) Adhesion and nonwetting-wetting transition in the Al/alpha-Al_2O_3 interface; Physical Review B; Vol. 69; No. 4; Art. No. 045423; 10.1103/PhysRevB.69.045423
• Heifets, E. and Goddard, W. A., III, et el. (2004) Ab initio calculations of the SrTiO3 (110) polar surface; Physical Review B; Vol. 69; No. 3; Art. No. 035408; 10.1103/PhysRevB.69.035408
• Su, Julius T. and Sarpong, Richmond, et el. (2004) Substituent Effects and Nearly Degenerate Transition States: Rational Design of Substrates for the Tandem Wolff−Cope Reaction; Journal of the American Chemical Society; Vol. 126; No. 1; 24-25; 10.1021/ja037716p
• Oxgaard, Jonas and Muller, Richard P., et el. (2004) Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins; Journal of the American Chemical Society; Vol. 126; No. 1; 352-363; 10.1021/ja034126i
• Floriano, Wely B. and Vaidehi, Nagarajan, et el. (2004) HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases; Journal of Medicinal Chemistry; Vol. 47; No. 1; 56-71; 10.1021/jm030271v
• Lin, Shiang-Tai and Blanco, Mario, et el. (2003) The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids; Journal of Chemical Physics; Vol. 119; No. 22; 11792-11805; 10.1063/1.1624057
• Wang, Guofeng and Strachan, Alejandro, et el. (2003) Atomistic simulations of kinks in 1/2a<111> screw dislocations in bcc tantalum; Physical Review B; Vol. 68; No. 22; Art. No. 224101; 10.1103/PhysRevB.68.224101
• Lee, Hyon-Jee and Çağin, Tahir, et el. (2003) Criteria for formation of metallic glasses: The role of atomic size ratio; Journal of Chemical Physics; Vol. 119; No. 18; 9858-9870; 10.1063/1.1615494
• Noyes Rogstad, Katherine and Jang, Yun Hee, et el. (2003) First Principles Calculations of the pK_a Values and Tautomers of Isoguanine and Xanthine; Chemical Research in Toxicology; Vol. 16; No. 11; 1455-1462; 10.1021/tx034068e
• Hwang, Gyeong S. and Goddard, William A., III (2003) Shouldering in B diffusion profiles in Si: Role of di-boron diffusion; Applied Physics Letters; Vol. 83; No. 17; 3501-3503; 10.1063/1.1619219
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• Kekenes-Huskey, Peter M. and Vaidehi, Nagarajan, et el. (2003) Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids; Journal of Physical Chemistry B; Vol. 107; No. 41; 11549-11557; 10.1021/jp034607o
• Kent, David R., IV and Widicus Weaver, Susanna L., et el. (2003) A theoretical study of the conversion of gas phase methanediol to formaldehyde; Journal of Chemical Physics; Vol. 119; No. 10; Art. No. 5117; 10.1063/1.1596392
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• Molinero, Valeria and Çağin, Tahir, et el. (2003) Sugar, water and free volume networks in concentrated sucrose solutions; Chemical Physics Letters; Vol. 377; No. 3-4; 469-474; 10.1016/S0009-2614(03)01170-9
• Hwang, Gyeong S. and Goddard, William A., III (2003) Catalytic role of boron atoms in self-interstitial clustering in Si; Applied Physics Letters; Vol. 83; No. 5; 1047-1049; 10.1063/1.1596729
• Muller, Richard P. and Philipp, Dean M., et el. (2003) Quantum Mechanical–Rapid Prototyping Applied to Methane Activation; Topics in Catalysis; Vol. 23; No. 1/4; 81-98; 10.1023/a:1024872320512
• Jang, Seung Soon and Blanco, Mario, et el. (2003) The Source of Helicity in Perfluorinated N-Alkanes; Macromolecules; Vol. 36; No. 14; 5331-5341; 10.1021/ma025645t
• Jang, Seung Soon and Çağin, Tahir, et el. (2003) Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations; Journal of Chemical Physics; Vol. 119; No. 3; 1843-1854; 10.1063/1.1580802
• Segall, D. E. and Strachan, Alejandro, et el. (2003) Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum; Physical Review B; Vol. 68; No. 1; Art. No. 014104; 10.1103/physrevb.68.014104
• Jacob, T. and Goddard, W. A., III, et el. (2003) Embedding method to simulate single atom adsorption: Cu on Cu(100); European Physical Journal D; Vol. 24; No. 1-3; 61-64; 10.1140/epjd/e2003-00169-6
• van Duin, Adri C. T. and Strachan, Alejandro, et el. (2003) ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems; Journal of Physical Chemistry A; Vol. 107; No. 19; 3803-3811; 10.1021/jp0276303
• Xu, Xin and Kua, Jeremy, et el. (2003) Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study; Organometallics; Vol. 22; No. 10; 2057-2068; 10.1021/om0202165
• Diallo, Mamadou S. and Simpson, Andre, et el. (2003) 3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid; Environmental Science and Technology; Vol. 37; No. 9; 1783-1793; 10.1021/es0259638
• Wang, Guofeng and Strachan, Alejandro, et el. (2003) Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials; Physical Review B; Vol. 67; No. 14; Art. No. 140101(R); 10.1103/PhysRevB.67.140101
• Wintrode, Patrick L. and Zhang, Deqiang, et el. (2003) Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes; Journal of Molecular Biology; Vol. 327; No. 3; 745-757; 10.1016/S0022-2836(03)00147-5
• Li, Youyong and Goddard, William A., III, et el. (2003) Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD; Macromolecules; Vol. 36; No. 3; 900-907; 10.1021/ma025635s
• Jang, Yun Hee and Goddard, William A., III, et el. (2003) pK_a Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model; Journal of Physical Chemistry B; Vol. 107; No. 1; 344-357; 10.1021/jp020774x
• Casanova, Joseph and Kent, David R., IV, et el. (2003) Quantum-mechanical calculations of the stabilities of fluxional isomers of C_4H_7^+ in solution; Proceedings of the National Academy of Sciences of the United States of America; Vol. 100; No. 1; 15-19; PMCID PMC140868; 10.1073/pnas.0136820100
• Xu, Xin and Goddard, William A., III (2002) Peroxone chemistry: Formation of H_2O_3 and ring-(HO_2)(HO_3) from O_3/H_2O_2; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 24; 15308-15312; PMCID PMC137712; 10.1073/pnas.202596799
• Li, Youyong and Goddard, William A., III (2002) Nylon 6 Crystal Structures, Folds, and Lamellae from Theory; Macromolecules; Vol. 35; No. 22; 8440-8455; 10.1021/ma020815n
• Vaidehi, Nagarajan and Floriano, Wely B., et el. (2002) Prediction of structure and function of G protein-coupled receptors; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 20; 12622-12627; PMCID PMC130510; 10.1073/pnas.122357199
• Jang, Yun Hee and Chang, Xiao Yan, et el. (2002) The MSXX Force Field for the Barium Sulfate−Water Interface; Journal of Physical Chemistry B; Vol. 106; No. 38; 9951-9966; 10.1021/jp0133900
• Luo, Sheng-Nian and Çağin, Tahir, et el. (2002) Molecular dynamics modeling of stishovite; Earth and Planetary Science Letters; Vol. 202; No. 1; 147-157; 10.1016/S0012-821X(02)00749-5
• Philipp, Dean M. and Muller, Richard P., et el. (2002) Computational Insights on the Challenges for Polymerizing Polar Monomers; Journal of the American Chemical Society; Vol. 124; No. 34; 10198-10210; 10.1021/ja0157705
• Qi, Yue and Cheng, Yang-Tse, et el. (2002) Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies; Physical Review B; Vol. 66; No. 8; Art. No. 085420; 10.1103/PhysRevB.66.085420
• Kent, David R., IV and Dey, Neelendu, et el. (2002) An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Equilibria of Butanedinitrile; Journal of the American Chemical Society; Vol. 124; No. 31; 9318-9322; 10.1021/ja020535n
• Jang, Yun Hee and Goddard, William A., III, et el. (2002) First Principles Calculations of the Tautomers and pK_a Values of 8-Oxoguanine: Implications for Mutagenicity and Repair; Chemical Research in Toxicology; Vol. 15; No. 8; 1023-1035; 10.1021/tx010146r
• Boone, Harold W. and Athey, Phillip S., et el. (2002) Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst; Journal of the American Chemical Society; Vol. 124; No. 30; 8790-8791; 10.1021/ja0260061
• Jang, Yun Hee and Goddard, William A., III (2002) Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters; Journal of Physical Chemistry B; Vol. 106; No. 23; 5997-6013; 10.1021/jp0208081
• Zhang, Deqiang and Vaidehi, Nagarajan, et el. (2002) Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosine; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 10; 6579-6584; PMCID PMC124445; 10.1073/pnas.052150499
• Kent, D. R., IV and Petterson, Krag A., et el. (2002) An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and Its Salts; Journal of the American Chemical Society; Vol. 124; No. 16; 4481-4486; 10.1021/ja012016a
• Perry, Jason K. and Tahir-Kheli, Jamil, et el. (2002) Ab initio evidence for the formation of impurity d_(3z^2-r^2) holes in doped La_(2-x)Sr_xCuO_4; Physical Review B; Vol. 65; No. 14; Art. No. 144501; 10.1103/PhysRevB.65.144501
• Xu, Xin and Muller, Richard P., et el. (2002) The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 6; 3376-3381; PMCID PMC122531; 10.1073/pnas.052710099
• Datta, Deepshikha and Vaidehi, Nagarajan, et el. (2002) Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen; Proceedings of the National Academy of Sciences of the United States of America; Vol. 99; No. 5; 2636-2641; PMCID PMC122400; 10.1073/pnas.052709399
• Faglioni, Francesco and Blanco, Mario, et el. (2002) Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation; Journal of Physical Chemistry B; Vol. 106; No. 7; 1714-1721; 10.1021/jp0128933
• Kua, Jeremy and Xu, Xin, et el. (2002) Stability and Thermodynamics of the PtCl_2 Type Catalyst for Activating Methane to Methanol: A Computational Study; Organometallics; Vol. 21; No. 3; 511-525; 10.1021/om0101691
• Hwang, Sungu and Blanco, Mario, et el. (2001) Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite; Journal of Physical Chemistry B; Vol. 105; No. 44; 10746-10752; 10.1021/jp010567h
• van Duin, Adri C. T. and Dasgupta, Siddharth, et el. (2001) ReaxFF: A Reactive Force Field for Hydrocarbons; Journal of Physical Chemistry A; Vol. 105; No. 41; 9396-9409; 10.1021/jp004368u
• Wentworth, Paul Jr. and Jones, Lyn H., et el. (2001) Antibody Catalysis of the Oxidation of Water; Science; Vol. 293; No. 5536; 1806-1811; 10.1126/science.1062722
• Lorant, François and Behar, Françoise, et el. (2001) Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory; Journal of Physical Chemistry A; Vol. 105; No. 33; 7896-7904; 10.1021/jp004094a
• Keire, David A. and Jang, Yun Hee, et el. (2001) Chelators for Radioimmunotherapy: I. NMR and Ab Initio Calculation Studies on 1,4,7,10-Tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-Tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr); Inorganic Chemistry; Vol. 40; No. 17; 4310-4318; 10.1021/ic0010297
• Qi, Yue and Çağin, Tahir, et el. (2001) Melting and crystallization in Ni nanoclusters: The mesoscale regime; Journal of Chemical Physics; Vol. 115; No. 1; 385-394; 10.1063/1.1373664
• Jang, Yun Hee and Goddard, William A., III (2001) Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations; Topics in Catalysis; Vol. 15; No. 2; 273-289; 10.1023/A:1016631100417
• Hwang, Sungu and Blanco, Mario, et el. (2001) The MS-Q Force Field for Clay Minerals: Application to Oil Production; Journal of Physical Chemistry B; Vol. 105; No. 19; 4122-4127; 10.1021/jp002570r
• Sane, Sandeep B. and Çağin, Tahir, et el. (2001) Molecular dynamics simulations to compute the bulk response of amorphous PMMA; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 87-106; 10.1023/a:1020042716635
• Segall, D. E. and Arias, T. A., et el. (2001) Accurate calculations of the Peierls stress in small periodic cells; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 161-172; 10.1023/a:1020001527113
• Wang, Guofeng and Strachan, Alejandro, et el. (2001) Kinks in the a/2〈111〉screw dislocation in Ta; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 117-125; 10.1023/a:1020038515726
• Qi, Yue and Çağin, Tahir, et el. (2001) MPiSIM: Massively parallel simulation tool for metallic system; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 185-192; 10.1023/a:1020030329839
• Qi, Yue and Çağin, Tahir, et el. (2001) Viscosities of liquid metal alloys from nonequilibrium molecular dynamics; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 233-243; 10.1023/a:1020050901614
• Uludoğan, Mustafa and Çağin, Tahir, et el. (2001) Ab-initio studies of pressure induced phase transitions in BaO; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 193-202; 10.1023/a:1020085006640
• Cuitiño, Alberto M. and Stainier, Laurent, et el. (2001) A multiscale approach for modeling crystalline solids; Journal of Computer-Aided Materials Design; Vol. 8; No. 2/3; 127-149; 10.1023/A:1020012431230
• Chakraborty, Debashis and Muller, Richard P., et el. (2001) A detailed model for the decomposition of nitramines: RDX and HMX; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 203-212; 10.1023/a:1020074113000
• Strachan, Alejandro and Çağin, Tahir, et el. (2001) Crack propagation in a Tantalum nano-slab; Journal of Computer-Aided Materials Design; Vol. 8; No. 2-3; 151-159; 10.1023/a:1020046914392
• Perry, Jason K. and Tahir-Kheli, Jamil, et el. (2001) Antiferromagnetic band structure of La_2CuO_4: Becke-3–Lee-Yang-Parr calculations; Physical Review B; Vol. 63; No. 14; Art. No. 144510; 10.1103/physrevb.63.144510
• Arakawa, Hironori and Bercaw, John E., et el. (2001) Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities; Chemical Reviews; Vol. 101; No. 4; 953-996; 10.1021/cr000018s
• Tang, Yi and Ghirlanda, Giovanna, et el. (2001) Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine; Biochemistry; Vol. 40; No. 9; 2790-2796; 10.1021/bi0022588
• Strachan, Alejandro and Çağin, Tahir, et el. (2001) Reply to "Comment on 'Phase diagram of MgO from density-functional theory and molecular-dynamics simulations'"; Physical Review B; Vol. 63; No. 9; Art. No. 096102; 10.1103/PhysRevB.63.096102
• Chakraborty, Debashis and Muller, Richard P., et el. (2001) Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study; Journal of Physical Chemistry A; Vol. 105; No. 8; 1302-1314; 10.1021/jp0026181
• Strachan, Alejandro and Çağin, Tahir, et el. (2001) Critical behavior in spallation failure of metals; Physical Review B; Vol. 63; No. 6; Art. No. 060103; 10.1103/PhysRevB.63.060103
• Jang, Yun Hee and Sowers, Lawrence C., et el. (2001) First Principles Calculation of pK_a Values for 5-Substituted Uracils; Journal of Physical Chemistry A; Vol. 105; No. 1; 274-280; 10.1021/jp994432b
• Che, Jianwei and Çağin, Tahir, et el. (2000) Thermal conductivity of diamond and related materials from molecular dynamics simulations; Journal of Chemical Physics; Vol. 113; No. 16; 6888-6900; 10.1063/1.1310223
• Lee, Sang-Won and Cox, Heather, et el. (2000) Chemistry in Nanodroplets: Studies of Protonation Sites of Substituted Anilines in Water Clusters Using FT-ICR; Journal of the American Chemical Society; Vol. 122; No. 38; 9201-9205; 10.1021/ja0009875
• Floriano, Wely B. and Vaidehi, Nagarajan, et el. (2000) Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor; Proceedings of the National Academy of Sciences of the United States of America; Vol. 97; No. 20; 10712-10716; PMCID PMC27088; 10.1073/pnas.97.20.10712
• Park, Changmoon and Goddard, William A., III (2000) Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices; Journal of Physical Chemistry B; Vol. 104; No. 32; 7784-7789; 10.1021/jp0001743
• Che, Jianwei and Çağin, Tahir, et el. (2000) Thermal conductivity of carbon nanotubes; Nanotechnology; Vol. 11; No. 2; 65-69; 10.1088/0957-4484/11/2/305
• Hua, Xinlei and Çağin, Tahir, et el. (2000) QM(DFT) and MD studies on formation mechanisms of C_(60) fullerenes; Nanotechnology; Vol. 11; No. 2; 85-88; 10.1088/0957-4484/11/2/308
• La Francois, Christopher J. and Jang, Yun Hee, et el. (2000) Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water; Chemical Research in Toxicology; Vol. 13; No. 6; 462-470; 10.1021/tx990209u
• Çağin, Tahir and Wang, Guofeng, et el. (2000) Molecular modelling of dendrimers for nanoscale applications; Nanotechnology; Vol. 11; No. 2; 77-84; 10.1088/0957-4484/11/2/307
• Chakraborty, Debashis and Muller, Richard P., et el. (2000) The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study; Journal of Physical Chemistry A; Vol. 104; No. 11; 2261-2272; 10.1021/jp9936953
• Vaidehi, Nagarajan and Goddard, William A., III (2000) Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations; Journal of Physical Chemistry A; Vol. 104; No. 11; 2375-2383; 10.1021/jp991985d
• Goddard, William A., III (2000) Critical Points and Random Events That Shaped the Early Career of William A. Goddard III; Journal of Physical Chemistry A; Vol. 104; No. 11; 2147-2150; 10.1021/jp000181r
• Park, Changmoon and Carlson, Matt J., et el. (2000) Solvent Effects on the Secondary Structures of Proteins; Journal of Physical Chemistry A; Vol. 104; No. 11; 2498-2503; 10.1021/jp9911189
• Zhou, Yanhua and Jiang, Shaoyi, et el. (2000) Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors; Journal of Physical Chemistry A; Vol. 104; No. 11; 2508-2524; 10.1021/jp9908146
• Yamasaki, Terumasa and Mainz, Daniel T., et el. (2000) Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts; Journal of Physical Chemistry A; Vol. 104; No. 11; 2221-2229; 10.1021/jp9942320
• Knops-Gerrits, Peter-Paul and Toufar, Helge, et el. (2000) The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling; Journal of Physical Chemistry A; Vol. 104; No. 11; 2410-2422; 10.1021/jp990817i
• Kua, Jeremy and Faglioni, Francesco, et el. (2000) Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH_(n-m)(CH_3)_m with n = 1, 2, 3 and m ≤ n on Pt, Ir, Os, Pd, Rh, and Ru; Journal of the American Chemical Society; Vol. 122; No. 10; 2309-2321; 10.1021/ja993336l
• Aivazis, Michael and Goddard, William A., et el. (2000) A virtual test facility for simulating the dynamic response of materials; Computing in Science & Engineering; Vol. 2; No. 2; 42-53; 10.1109/5992.825748
• Kua, Jeremy and Goddard, William A., III (1999) Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells; Journal of the American Chemical Society; Vol. 121; No. 47; 10928-10941; 10.1021/ja9844074
• Strachan, Alejandro and Çağin, Tahir, et el. (1999) Phase diagram of MgO from density-functional theory and molecular-dynamics simulations; Physical Review B; Vol. 60; No. 22; 15084-15093; 10.1103/PhysRevB.60.15084
• Claypool, Christopher L. and Faglioni, Francesco, et el. (1999) Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite; Journal of Physical Chemistry B; Vol. 103; No. 44; 9690-9699; 10.1021/jp992257t
• Çağin, Tahir and Che, Jianwei, et el. (1999) Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application; Nanotechnology; Vol. 10; No. 3; 278-284; 10.1088/0957-4484/10/3/310
• Che, Jianwei and Çağin, Tahir, et el. (1999) Studies of fullerenes and carbon nanotubes by an extended bond order potential; Nanotechnology; Vol. 10; No. 3; 263-268; 10.1088/0957-4484/10/3/307
• Claypool, Christopher L. and Faglioni, Francesco, et el. (1999) Tunneling Mechanism Implications from an STM Study of H₃C(CH₂)₁₅HC=C=CH(CH₂)₁₅CH₃ on Graphite and C₁₄H₂₉OH on MoS₂; Journal of Physical Chemistry B; Vol. 103; No. 34; 7077-7080; 10.1021/jp991463y
• Ihee, Hyotcherl and Zewail, Ahmed H., et el. (1999) Conformations and Barriers of Haloethyl Radicals (CH_2XCH_2, X = F, Cl, Br, I): Ab Initio Studies; Journal of Physical Chemistry A; Vol. 103; No. 33; 6638-6649; 10.1021/jp990867n
• Ikeda, Hideyuki and Qi, Yue, et el. (1999) Strain Rate Induced Amorphization in Metallic Nanowires; Physical Review Letters; Vol. 82; No. 14; 2900-2903; 10.1103/PhysRevLett.82.2900
• Debe, Derek A. and Carlson, Matt J., et el. (1999) The topomer-sampling model of protein folding; Proceedings of the National Academy of Sciences of the United States of America; Vol. 96; No. 6; 2596-2601; PMCID PMC15813; 10.1073/pnas.96.6.2596
• Diallo, Mamadou S. and Balogh, Lajos, et el. (1999) Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions; Environmental Science and Technology; Vol. 33; No. 5; 820-824; 10.1021/es980521a
• Çağin, Tahir and Che, Jianwei, et el. (1999) Computational Materials Chemistry at the Nanoscale; Journal of Nanoparticle Research; Vol. 1; No. 1; 51-69; 10.1023/A:1010009630519
• Demiralp, Ersan and Çağin, Tahir, et el. (1999) Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass; Physical Review Letters; Vol. 82; No. 8; 1708-1711; 10.1103/PhysRevLett.82.1708
• Qi, Yue and Çağin, Tahir, et el. (1999) Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni; Physical Review B; Vol. 59; No. 5; 3527-3533; 10.1103/PhysRevB.59.3527
• Kua, Jeremy and Goddard, William A., III (1998) Chemisorption of Organics on Platinum. 2. Chemisorption of C_2H_x and CH_x on Pt(111); Journal of Physical Chemistry B; Vol. 102; No. 47; 9492-9500; 10.1021/jp982527s
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• Çağin, T. and Jaramillo-Botero, A., et el. (1998) Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump; Nanotechnology; Vol. 9; No. 3; 143-152; 10.1088/0957-4484/9/3/002
• Gao, Guanghua and Çağin, Tahir, et el. (1998) Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes; Nanotechnology; Vol. 9; No. 3; 184-191; 10.1088/0957-4484/9/3/007
• Gregoire, Françoise and Wei, Sindy H., et el. (1998) Conformational Equilibria of β-Alanine and Related Compounds as Studied by NMR Spectroscopy; Journal of the American Chemical Society; Vol. 120; No. 30; 7537-7543; 10.1021/ja974311u
• Gao, Guanghua and Çağin, Tahir, et el. (1998) Position of K atoms in doped single-walled carbon nanotube crystals; Physical Review Letters; Vol. 80; No. 25; 5556-5559; 10.1103/PhysRevLett.80.5556
• Brameld, Ken A. and Goddard, William A., III (1998) Substrate Distortion to a Boat Conformation at Subsite −1 Is Critical in the Mechanism of Family 18 Chitinases; Journal of the American Chemical Society; Vol. 120; No. 15; 3571-3580; 10.1021/ja972282h
• Brameld, Ken A. and Goddard, William A., III (1998) The role of enzyme distortion in the single displacement mechanism of family 19 chitinases; Proceedings of the National Academy of Sciences of the United States of America; Vol. 95; No. 8; 4276-4281; PMCID PMC22479; 10.1073/pnas.95.8.4276
• Demiralp, Ersan and Goddard, William A., III (1998) Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors; Journal of Physical Chemistry A; Vol. 102; No. 14; 2466-2471; 10.1021/jp9728161
• Demiralp, Ersan and Goddard, William A., III (1997) Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors; Journal of Physical Chemistry A; Vol. 101; No. 43; 8128-8131; 10.1021/jp9716546
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• Vaidehi, Nagarajan and Goddard, William A., III (1997) The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A; Proceedings of the National Academy of Sciences of the United States of America; Vol. 94; No. 6; 2466-2471; PMCID PMC20111; 10.1073/pnas.94.6.2466
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• Ramachandran, Sunder and Tsai, Bao-Liang, et el. (1996) Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines; Langmuir; Vol. 12; No. 26; 6419-6428; 10.1021/la960646y
• McClurg, Richard B. and Flagan, Richard C., et el. (1996) Thermodynamic properties and homogeneous nucleation rates for surface‐melted physical clusters; Journal of Chemical Physics; Vol. 105; No. 17; 7648-7663; 10.1063/1.473002
• McClurg, Richard B. and Flagan, Richard C., et el. (1996) Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters; Journal of Chemical Physics; Vol. 105; No. 17; 7648-7663; 10.1063/1.473002
• Jiang, Shaoyi and Dasgupta, Siddharth, et el. (1996) Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry; Journal of Physical Chemistry; Vol. 100; No. 39; 15760-15769; 10.1021/jp960649j
• Andino, Jean M. and Smith, James N., et el. (1996) Mechanism of Atmospheric Photooxidation of Aromatics: A Theoretical Study; Journal of Physical Chemistry; Vol. 100; No. 26; 10967-10980; 10.1021/jp952935l
• Vaidehi, Nagarajan and Jain, Abhinandan, et el. (1996) Constant Temperature Constrained Molecular Dynamics:  The Newton−Euler Inverse Mass Operator Method; Journal of Physical Chemistry; Vol. 100; No. 25; 10508-10517; 10.1021/jp953043o
• Park, Changmoon and Campbell, Judy L., et el. (1996) Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization?; Journal of the American Chemical Society; Vol. 118; No. 18; 4235-4239; 10.1021/ja950653t
• Kiang, Ching-Hwa and Goddard, William A, III (1996) Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes; Physical Review Letters; Vol. 76; No. 14; 2515-2518; 10.1103/PhysRevLett.76.2515
• Kiang, Ching-Hwa and Goddard, William A., III, et el. (1996) Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam; Journal of Physical Chemistry; Vol. 100; No. 9; 3749-3752; 10.1021/jp952636w
• Dasgupta, Siddharth and Yamasaki, Terumasa, et el. (1996) The Hessian biased singular value decomposition method for optimization and analysis of force fields; Journal of Chemical Physics; Vol. 104; No. 8; 2898-2920; 10.1063/1.471112
• Chen, Xiaojie and Hua, Xinlei, et el. (1996) Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets; Physical Review B; Vol. 53; No. 3; 1377-1387; 10.1103/PhysRevB.53.1377
• Evans, John Spencer and Chan, Sunney I., et el. (1995) Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling; Protein Science; Vol. 4; No. 10; 2019-2031; PMCID PMC2142998; 10.1002/pro.5560041007
• Kiang, Ching-Hwa and Goddard, William A., III (1995) Polarization Effects in the AgBr Interaction Potential; Journal of Physical Chemistry; Vol. 99; No. 39; 14334-14339; 10.1021/j100039a021
• Chen, Xiaojie and Mintz, Abner, et el. (1995) First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory; Journal of Vacuum Science and Technology B; Vol. 13; No. 4; 1715-1727; 10.1116/1.587883
• Dasgupta, Siddharth and Tang, Yongchun, et el. (1995) Stabilizing the Boat Conformation of Cyclohexane Rings; Journal of the American Chemical Society; Vol. 117; No. 24; 6532-6534; 10.1021/ja00129a017
• Park, Changmoon and Campbell, Judy L., et el. (1995) Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA; Journal of the American Chemical Society; Vol. 117; No. 23; 6287-6291; 10.1021/ja00128a017
• Evans, John Spencer and Mathiowetz, Alan M., et el. (1995) De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology; Protein Science; Vol. 4; No. 6; 1203-1216; PMCID PMC2143148; 10.1002/pro.5560040618
• Mathiowetz, Alan M. and Goddard, William A., III (1995) Building proteins from C_α coordinates using the dihedral probability grid Monte Carlo method; Protein Science; Vol. 4; No. 6; 1217-1232; PMCID PMC2143137; 10.1002/pro.5560040619
• Guo, Yuejin and Goddard, William A., III (1995) Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio); Chemical Physics Letters; Vol. 237; No. 1-2; 72-76; 10.1016/0009-2614(95)00267-8
• Haynes, Chris L. and Armentrout, P. B., et el. (1995) Experimental and Theoretical Studies of Co(CH_4)_x^+ with x = 1-4; Journal of Physical Chemistry; Vol. 99; No. 17; 6340-6346; 10.1021/j100017a013
• McClurg, Richard B. and Flagan, Richard C., et el. (1995) Free energy and surface tension of arbitrarily large Mackay icosahedral clusters; Journal of Chemical Physics; Vol. 102; No. 8; 3322-3330; 10.1063/1.469204
• Langlois, Jean-Marc and Yamasaki, Terumasa, et el. (1994) Rule-Based Trial Wave Functions for Generalized Valence Bond Theory; Journal of Physical Chemistry; Vol. 98; No. 51; 13498-13505; 10.1021/j100102a012
• Demiralp, Ersan and Goddard, William A., III (1994) Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET); Journal of Physical Chemistry; Vol. 98; No. 39; 9781-9785; 10.1021/j100090a011
• Murphy, Robert B. and Friesner, Richard A., et el. (1994) Pseudospectral contracted configuration interaction from a generalized valence bond reference; Journal of Chemical Physics; Vol. 101; No. 4; 2986-2994; 10.1063/1.467611
• Perry, Jason K. and Goddard, William A., III (1994) Trends in Sc^+-Alkyl Bond Strengths; Journal of the American Chemical Society; Vol. 116; No. 11; 5013-5014; 10.1021/ja00090a067
• Kiang, Ching-Hwa and Goddard, William A., III, et el. (1994) Catalytic Synthesis of Single-Layer Carbon Nanotubes with a Wide Range of Diameters; Journal of Physical Chemistry; Vol. 98; No. 26; 6612-6618; 10.1021/j100077a030
• Perry, Jason K. and Ohanessian, Gilles, et el. (1994) Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions; Organometallics; Vol. 13; No. 5; 1870-1877; 10.1021/om00017a050
• Plaxco, Kevin W. and Goddard, William A. (1994) Contributions of the Thymine Methyl Group to the Specific Recognition of Poly- and Mononucleotides: An Analysis of the Relative Free Energies of Solvation of Thymine and Uracil; Biochemistry; Vol. 33; No. 10; 3050-3054; 10.1021/bi00176a038
• Bierwagen, Erik P. and Bercaw, John E., et el. (1994) Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control; Journal of the American Chemical Society; Vol. 116; No. 4; 1481-1489; 10.1021/ja00083a037
• Tahir-Kheli, Jamil and Goddard, William A., III (1993) Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 21; 9959-9962; PMCID PMC47692; 10.1073/pnas.90.21.9959
• Park, Changmoon and Campbell, Judith L., et el. (1993) Design superiority of palindromic DNA sites for site-specific recognition of proteins: Tests using protein stitchery; Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 11; 4892-4896; PMCID PMC46619; 10.1073/pnas.90.11.4892
• Li, Mo and Goddard, William A., III (1993) Phenomenological many‐body potentials from the interstitial electron model. I. Dynamic properties of metals; Journal of Chemical Physics; Vol. 98; No. 10; 7995-8003; 10.1063/1.464553
• Rodham, David A. and Suzuki, Sakae, et el. (1993) Hydrogen bonding in the benzene–ammonia dimer; Nature; Vol. 632; No. 6422; 735-737; 10.1038/362735a0
• Chen, Guanhua and Goddard, William A., III (1993) Mechanism of superconductivity in K_3C_(60); Proceedings of the National Academy of Sciences of the United States of America; Vol. 90; No. 4; 1350-1353; PMCID PMC45870; 10.1073/pnas.90.4.1350
• Ding, H.-Q. and Goddard, W. A., III (1993) Spin and charge dynamics in a one-dimensional two-band Hubbard model; Physical Review B; Vol. 47; No. 2; 1149-1152; 10.1103/PhysRevB.47.1149
• Karasawa, Naoki and Goddard, William A., III (1992) Force fields, structures, and properties of poly(vinylidene fluoride) crystals; Macromolecules; Vol. 25; No. 26; 7268-7281; 10.1021/ma00052a031
• Park, Changmoon and Campbell, Judith L., et el. (1992) Protein stitchery: Design of a protein for selective binding to a specific DNA sequence; Proceedings of the National Academy of Sciences of the United States of America; Vol. 89; No. 19; 9094-9096; PMCID PMC50071; 10.1073/pnas.89.19.9094
• Suzuki, Sakae and Green, Peter G., et el. (1992) Benzene Forms Hydrogen Bonds with Water; Science; Vol. 257; No. 5072; 942-944; 10.1126/science.257.5072.942
• Irikura, Karl K. and Goddard, W. A., III, et el. (1992) Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, F, Cl, Br, I, SiH_3); Journal of the American Chemical Society; Vol. 114; No. 1; 48-51; 10.1021/ja00027a006
• Musgrave, Charles B. and Perry, Jason K., et el. (1991) Theoretical studies of a hydrogen abstraction tool for nanotechnology; Nanotechnology; Vol. 2; No. 4; 187-195; 10.1088/0957-4484/2/4/004
• Guo, Yuejin and Karasawa, Naoki, et el. (1991) Prediction of fullerene packing in C_(60) and C_(70) crystals; Nature; Vol. 351; No. 6326; 464-467; 10.1038/351464a0
• Youngquist, M. G. and Driscoll, R. J., et el. (1991) Scanning tunneling microscopy of DNA: Atom-resolved imaging, general observations and possible contrast mechanism; Journal of Vacuum Science and Technology B; Vol. 9; No. 2; 1304-1308; 10.1116/1.585226
• Coley, Terry R. and Goddard, William A., III, et el. (1991) Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides; Journal of Vacuum Science and Technology B; Vol. 9; No. 2; 470-474; 10.1116/1.585591
• Mayo, Stephen L. and Olafson, Barry D., et el. (1990) DREIDING: A generic force field for molecular simulations; Journal of Physical Chemistry; Vol. 94; No. 26; 8897-8909; 10.1021/j100389a010
• Ohanessian, Gilles and Goddard, William A., III (1990) Valence-Bond Concepts in Transition Metals: Metal Hydride Diatomic Cations; Accounts of Chemical Research; Vol. 23; No. 11; 386-392; 10.1021/ar00179a007
• Shin, Seung Koo and Goddard, William A., III, et el. (1990) Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes; Journal of Chemical Physics; Vol. 93; No. 7; 4986-4993; 10.1063/1.458636
• Shin, Seung Koo and Goddard, William A., III, et el. (1990) Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes; Journal of Physical Chemistry; Vol. 94; No. 18; 6963-6969; 10.1021/j100381a010
• Tomalia, Donald A. and Naylor, Adel M., et el. (1990) Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter; Angewandte Chemie International Edition in English; Vol. 29; No. 2; 138-175; 10.1002/anie.199001381
• Li, Mo and Goddard, William A. III (1989) Interstitial-electron model for lattice dynamics in fcc metals; Physical Review B; Vol. 40; No. 18; 12155-12163; 10.1103/PhysRevB.40.12155
• Plaxco, Kevin W. and Mathiowetz, Alan M., et el. (1989) Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA; Proceedings of the National Academy of Sciences of the United States of America; Vol. 86; No. 24; 9841-9845; PMCID PMC298598
• Dasgupta, Siddharth and Goddard, William A., III (1989) Hessian-biased force fields from combining theory and experiment; Journal of Chemical Physics; Vol. 90; No. 12; 7207-7215; 10.1063/1.456250
• Chen, Guanhua and Langolis, Jean-Marc, et el. (1989) Superconducting Properties of Copper Oxide High-Temperature Superconductors; Proceedings of the National Academy of Sciences of the United States of America; Vol. 86; No. 10; 3447-3451; PMCID PMC287153; 10.1073/pnas.86.10.3447
• Chen, Guanhua and Langlois, Jean Marc, et el. (1989) Response: Magnon-Exchange Pairing and Superconductivity; Science; Vol. 243; No. 4890; 547-548; 10.1126/science.243.4890.547-a
• Chen, Guanhua and Goddard, William A., III (1988) The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics; Science; Vol. 239; No. 4842; 899-902; 10.1126/science.239.4842.899
• Guo, Yuejin and Langlois, Jean-Marc, et el. (1988) Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials; Science; Vol. 239; No. 4842; 896-899; 10.1126/science.239.4842.896
• Goddard, W. A., III and Carter, E. A., et el. (1987) Chemisorbed Intermediates on Metal and Semiconductor Surfaces; Abstracts of Papers of the American Chemical Society; Vol. 194; PHYS 85
• Carter, Emily A. and Goddard, William A., III (1986) Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond; Abstracts of Papers of the American Chemical Society; Vol. 192; PHYS 102
• Peters, Janice L. and Chang, Roger, et el. (1986) Theoretical Calculations of Silicon (100) Surface Reconstruction; Abstracts of Papers of the American Chemical Society; Vol. 192; PHYS 101
• Hanratty, M. A. and Carter, E. A., et el. (1986) Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy; Chemical Physics Letters; Vol. 123; No. 4; 239-242; 10.1016/0009-2614(86)80064-1
• McAdon, Mark H. and Goddard, William A., III (1985) New concepts of metallic bonding based on valence-bond ideas; Physical Review Letters; Vol. 55; No. 23; 2563-2566; 10.1103/PhysRevLett.55.2563
• McNesby, James R. and Goddard, William A. (1985) Experiment and Theory; Science; Vol. 228; No. 4696; 130-130; 10.1126/science.228.4696.130-b
• Goddard, William A., III (1985) Theoretical Chemistry Comes Alive: Full Partner with Experiment; Science; Vol. 227; No. 4689; 917-923; 10.1126/science.227.4689.917
• Redondo, Antonio and Zeiri, Yehuda, et el. (1984) Classical stochastic diffusion theory for thermal desorption from solid surfaces; Journal of Vacuum Science and Technology B; Vol. 2; No. 3; 550-560; 10.1116/1.582837
• Redondo, Antonio and Goddard, William A., III (1982) Electronic correlation and the Si(100) surface: Buckling versus nonbuckling; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 344-345; 10.1116/1.571778
• Redondo, Antonio and Goddard, William A., III, et el. (1982) Summary Abstract: Mott insulator model of the Si(111)-(2×1) surface; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 328-329; 10.1116/1.571772
• Redondo, Antonio and Goddard, William A., III, et el. (1982) Mott insulator model of the Si(111)–(2×1) surface; Journal of Vacuum Science and Technology; Vol. 21; No. 2; 649-654; 10.1116/1.571806
• Redondo, A. and Goddard, W. A., III, et el. (1981) Electronic structure of steps on silicon (111) surfaces from theoretical studies of finite clusters; Physical Review B; Vol. 24; No. 10; 6135-6138; 10.1103/PhysRevB.24.6135
• Redondo, A. and Goddard, W. A., III, et el. (1981) Oxidation of silicon surfaces; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 498-501; 10.1116/1.571046
• Swarts, C. A. and Goddard, W. A., III, et el. (1981) Geometry of the abrupt (110) Ge/GaAs interface; Journal of Vacuum Science and Technology; Vol. 19; No. 3; 551-555; 10.1116/1.571124
• Swarts, C. A. and Goddard, W. A., III, et el. (1981) Core to surface excitations on GaAs(110); Journal of Vacuum Science and Technology; Vol. 19; No. 3; 360-366; 10.1116/1.571064
• Nascimento, Marco A. C. and Goddard, William A., III (1980) The Rydberg states of trans-1, 3-5-hexatriene from ab initio and configuration interaction calculations; Chemical Physics; Vol. 53; No. 3; 265-277; 10.1016/0301-0104(80)85117-2
• Nascimento, Marco A. C. and Goddard, William A., III (1980) The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations; Chemical Physics; Vol. 53; No. 3; 251-263; 10.1016/0301-0104(80)85116-0
• Bair, Raymond A. and Goddard, William A., III (1980) Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl_2; Physical Review B; Vol. 22; No. 6; 2767-2776; 10.1103/PhysRevB.22.2767
• Swarts, C. A. and Goddard, W. A., III, et el. (1980) Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds; Journal of Vacuum Science and Technology; Vol. 17; No. 5; 982-986; 10.1116/1.570652
• Swarts, C. A. and Barton, J. J., et el. (1980) Chemisorption of Al and Ga on the GaAs (110) surface; Journal of Vacuum Science and Technology; Vol. 17; No. 5; 869-873; 10.1116/1.570607
• Barton, John J. and Swarts, Coenraad A., et el. (1980) Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory; Journal of Vacuum Science and Technology; Vol. 17; No. 1; 164-168; 10.1116/1.570462
• Barton, John J. and Goddard, William A., III, et el. (1979) Reconstruction and oxidation of the GaAs(110) surface; Journal of Vacuum Science and Technology; Vol. 16; No. 5; 1178-1185; 10.1116/1.570186
• Goddard, William A., III and McGill, T. C. (1979) Study of surfaces and interfaces using quantum chemistry techniques; Journal of Vacuum Science and Technology; Vol. 16; No. 5; 1308-1317; 10.1116/1.570148
• Upton, Thomas H. and Goddard, William A., III, et el. (1979) Theoretical studies of nickel clusters and chemisorption of hydrogen; Journal of Vacuum Science and Technology; Vol. 16; No. 2; 531-536; 10.1116/1.570031
• Harding, Lawrence B. and Goddard, William A., III (1978) Mechanisms of gas-phase and liquid-phase ozonolysis; Journal of the American Chemical Society; Vol. 100; No. 23; 7180-7188; 10.1021/ja00491a010
• Goddard, William A., III and Harding, Lawrence B. (1978) The Description of Chemical Bonding From AB Initio Calculations; Annual Review of Physical Chemistry; Vol. 29; 363-396; 10.1146/annurev.pc.29.100178.002051
• Bair, Raymond A. and Goddard, William A., III (1978) Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin; Journal of the American Chemical Society; Vol. 100; No. 18; 5669-5676; 10.1021/ja00486a015
• Goddard, William A., III and Barton, John J., et el. (1978) Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation; Journal of Vacuum Science and Technology; Vol. 15; No. 4; 1274-1286; 10.1116/1.569753
• Harding, Lawrence B. and Goddard, William A., III (1978) Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions; Tetrahedron Letters; Vol. 19; No. 8; 747-750; 10.1016/s0040-4039(01)85384-3
• Harding, Lawrence B. and Goddard, William A., III (1977) Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies; Journal of the American Chemical Society; Vol. 99; No. 13; 4520-4523; 10.1021/ja00455a061
• Bair, Raymond A. and Goddard, William A., III (1977) Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin; Journal of the American Chemical Society; Vol. 99; No. 10; 3505-3507; 10.1021/ja00452a055
• Olafson, Barry D. and Goddard, William A., III (1977) Molecular Description of Dioxygen Bonding in Hemoglobin; Proceedings of the National Academy of Sciences; Vol. 74; No. 4; 1315-1319; PMCID PMC430737; 10.1073/pnas.74.4.1315
• Harding, Lawrence B. and Goddard, William A., III (1977) Ab initio theoretical studies of the Rydberg states of formaldehyde; Journal of the American Chemical Society; Vol. 9; No. 3; 677-683; 10.1021/ja00445a003
• Goddard, William A., III and Walch, Stephen P., et el. (1977) Methanation of CO over Ni catalyst: A theoretical study; Journal of Vacuum Science and Technology; Vol. 14; No. 1; 416-418; 10.1116/1.569246
• Wadt, W. R. and Goddard, W. A., III, et el. (1976) The electronic structure of pyrazine. Configuration interaction calculations using an extended basis; Journal of Chemical Physics; Vol. 65; No. 1; 438-445; 10.1063/1.432786
• Staley, Ralph H. and Harding, Lawrence B., et el. (1975) Triplet states of the amide group. Trapped electron spectra of formamide and related molecules; Chemical Physics Letters; Vol. 36; No. 5; 589-593; 10.1016/0009-2614(75)85345-0
• Moss, B. J. and Bobrowicz, F. W., et el. (1975) The generalized valence bond description of O2; Journal of Chemical Physics; Vol. 63; No. 11; 4632-4639; 10.1063/1.431248
• Levin, George and Goddard, William A., III (1975) Spatially projected generalized valence bond description of the π-states of allyl radical; Theoretica Chimica Acta; Vol. 37; No. 4; 253-267; 10.1007/bf01028395
• Guberman, Steven L. and Goddard, William A., III (1975) Nature of the excited states of He_2; Physical Review A; Vol. 12; No. 4; 1203-1221; 10.1103/PhysRevA.12.1203
• Goddard, William A., III and Olafson, Barry D. (1975) Ozone model for bonding of an O₂ to heme in oxyhemoglobin; Proceedings of the National Academy of Sciences; Vol. 72; No. 6; 2335-2339; PMCID PMC432752; 10.1073/pnas.72.6.2335
• Winter, N. W. and Goddard, W. A., III, et el. (1975) Configuration interaction studies of the excited states of water; Journal of Chemical Physics; Vol. 62; No. 11; 4325-4331; 10.1063/1.431002
• Winter, Nicholas W. and Goddard, William A., III, et el. (1975) Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical; Chemical Physics Letters; Vol. 33; No. 1; 25-29; 10.1016/0009-2614(75)85445-5
• Melius, C. F. and Goddard, W. A., III (1974) Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+; Physical Review A; Vol. 10; No. 5; 1541-1558; 10.1103/PhysRevA.10.1541
• Melius, C. F. and Goddard, W. A., III (1974) Ab initio effective potentials for use in molecular quantum mechanics; Physical Review A; Vol. 10; No. 5; 1528-1540; 10.1103/PhysRevA.10.1528
• Cartwright, David C. and Hunt, W. J., et el. (1973) Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States in O2; Physical Review A; Vol. 8; No. 5; 2436-2448; 10.1103/PhysRevA.8.2436
• Bender, Charles F. and Dunning, Thom. H., Jr., et el. (1972) Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene; Chemical Physics Letters; Vol. 15; No. 2; 171-178; 10.1016/0009-2614(72)80143-X
• Hunt, W. J. and Hay, P. J., et el. (1972) Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H_3, BH, H_(2)O, C_(2)H_6, and O_2; Journal of Chemical Physics; Vol. 57; No. 2; 738-748; 10.1063/1.1678308
• Hay, P. J. and Hunt, W. J., et el. (1972) Theoretical investigations of the trimethylene biradical; Journal of the American Chemical Society; Vol. 94; No. 2; 638-640; 10.1021/ja00757a057
• Goddard, William A., III and Ladner, Robert C. (1971) Generalized orbital description of the reactions of small molecules; Journal of the American Chemical Society; Vol. 93; No. 25; 6750-6756; 10.1021/ja00754a006
• Goddard, W. A., III and Huestis, D. L., et el. (1971) Group theoretical selection rules for electron-impact spectroscopy; Chemical Physics Letters; Vol. 11; No. 3; 329-333; 10.1016/0009-2614(71)80499-2
• Hay, P. Jeffrey and Goddard, W. A., III (1971) The effect of symmetry restrictions upon the hyperfine properties; Chemical Physics Letters; Vol. 9; No. 4; 356-361; 10.1016/0009-2614(71)80242-7
• Goddard, William A., III (1970) The orbital phase continuity principle and selection rules for concerted reactions; Journal of the American Chemical Society; Vol. 92; No. 25; 7520-7521; 10.1021/ja00728a073
• Guberman, Steven L. and Goddard, William A., III (1970) Spin-Generalized SCF Wavefunctions for H2O, OH, and O; Journal of Chemical Physics; Vol. 53; No. 5; 1803-1814; 10.1063/1.1674258
• Hunt, William J. and Goddard, William A., III, et el. (1970) The incorporation of quadratic convergence into open-shell self-consistent field equations; Chemical Physics Letters; Vol. 6; No. 3; 147-151; 10.1016/0009-2614(70)80202-0
• Blint, R. J. and Goddard, W. A., III, et el. (1970) A new type of wavefunction for BH; Chemical Physics Letters; Vol. 5; No. 5; 302-306; 10.1016/0009-2614(70)85147-8
• Wilson, C. Woodrow, Jr. and Goddard, William A., III (1970) Exchange kinetic energy, contragradience, and chemical binding; Chemical Physics Letters; Vol. 5; No. 1; 45-49; 10.1016/0009-2614(70)80126-9
• Goddard, William A., III (1970) The symmetric group and the spin generalized SCF method; International Journal of Quantum Chemistry; Vol. 4; No. S3B; 593-600; 10.1002/qua.560040720
• Goddard, William A., III and Dunning, Thom. H., et el. (1969) The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations; Chemical Physics Letters; Vol. 4; No. 5; 231-234; 10.1016/0009-2614(69)80170-3
• Dunning, T. H., Jr. and Hunt, W. J., et el. (1969) The theoretical description of the (ππ*) excited states of ethylene; Chemical Physics Letters; Vol. 4; No. 3; 147-150; 10.1016/0009-2614(69)80081-3
• O'Keefe, Patricia M. and Goddard, William A., III (1969) New approach to energy-band calculations with results for lithium metal; Physical Review Letters; Vol. 23; No. 6; 300-303; 10.1103/PhysRevLett.23.300
• Ladner, Robert C. and Goddard, William A., III (1969) Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method; Journal of Chemical Physics; Vol. 51; No. 3; 1073-1088; 10.1063/1.1672106
• Hunt, W. J. and Dunning, T. H., Jr., et el. (1969) The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions; Chemical Physics Letters; Vol. 3; No. 8; 606-610; 10.1016/0009-2614(69)85122-5
• Wilson, C. Woodrow, Jr. and Goddard, William A., III (1969) Ab Initio Calculations on the H_(2)+D_(2)=2HD Four‐Center Exchange Reaction. I. Elements of the Reaction Surface; Journal of Chemical Physics; Vol. 51; No. 2; 716-731; 10.1063/1.1672061
• Goddard, William A., III (1969) Core polarization and hyperfine structure of the B, C, N, O, and F atoms; Physical Review; Vol. 182; No. 1; 48-64; 10.1103/PhysRev.182.48
• Hunt, William J. and Goddard, William A., III (1969) Excited States of H_2O using improved virtual orbitals; Chemical Physics Letters; Vol. 3; No. 6; 414-418; 10.1016/0009-2614(69)80154-5
• Palke, William E. and Goddard, William A., III (1969) Electronic Structure of LiH According to a Generalization of the Valence-Bond Method; Journal of Chemical Physics; Vol. 50; No. 10; 4524-3532; 10.1063/1.1670924
• O'Keefe, Patricia M. and Goddard, William A., III (1969) Lithium energy-band structure calculations using ab initio pseudopotentials; Physical Review; Vol. 180; No. 3; 747-749; 10.1103/PhysRev.180.747
• Goddard, William A., III and Ladner, Robert C. (1969) The optimum orbitals for the H2 + D⇌H + HD exchange reaction; International Journal of Quantum Chemistry; Vol. 3; No. S3A; 63-66; 10.1002/qua.560030711
• Goddard, William A., III (1968) Magnetic hyperfine structure and core polarization in the excited states of lithium; Physical Review; Vol. 176; No. 1; 106-114; 10.1103/PhysRev.176.106
• Kahn, L. R. and Goddard, W. A., III (1968) A direct test of the validity of the use of pseudopotentials in molecules; Chemical Physics Letters; Vol. 2; No. 8; 667-670; 10.1016/0009-2614(63)80049-4
• Goddard, William A., III (1968) New foundation for the use of pseudopotentials in metals; Physical Review; Vol. 174; No. 3; 659-662; 10.1103/PhysRev.174.659
• Goddard, William A., III (1968) A new type of wave function for Li, Be+, and B++; Physical Review; Vol. 169; No. 1; 120-130
• Goddard, William A., III (1968) Concerning the stability of the negative ions H- and Li-; Physical Review; Vol. 172; No. 1; 7-12; 10.1103/PhysRev.172.7
• Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions; Journal of Chemical Physics; Vol. 48; No. 12; 5337-5347; 10.1063/1.1668225
• Goddard, William A., III (1968) Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms; Journal of Chemical Physics; Vol. 48; No. 3; 1008-1017; 10.1063/1.1668754
• Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. III. The GF Method; Journal of Chemical Physics; Vol. 48; No. 1; 450-461; 10.1063/1.1667943
• Goddard, William A., III (1967) Improved quantum theory of many-electron systems. II. The basic method; Physical Review; Vol. 157; No. 1; 81-93; 10.1103/PhysRev.157.81
• Goddard, William A., III (1967) Improved quantum theory of many-electron systems. I. Construction of eigenfunctions of Ŝ^2 which satisfy Pauli's principle; Physical Review; Vol. 157; No. 1; 73-80; 10.1103/PhysRev.157.73
• Goddard, William A., III (1967) Magnetic hyperfine structure of lithium; Physical Review; Vol. 157; No. 1; 93-96; 10.1103/PhysRev.157.93