William A. Goddard

发表

New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis

William A. Goddard, W. Goddard, 2020, Topics in Catalysis.

Characterizing CO2 Reduction Mechanism Using Advanced Synchrotron-Based X-Ray Spectroscopy Techniques

Thomas F. Jaramillo, William A. Goddard, Walter S. Drisdell, 2016 .

On the origin of energy barriers in the excited states of He2

William A. Goddard, S. L. Guberman, W. Goddard, 1972 .

THE THEORETICAL DETERMINATION OF THE $Li_{2} B^{1}\Pi_{u}$ POTENTIAL ENERGY CURVE

William A. Goddard, N. W. Winter, Luis R. Kahn, 1972 .

MSC/Caltech Collaborations with Industry an Catalysis Technologies

William A. Goddard, Francesco Faglioni, Jeremy Kua, 1999 .

Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis

Ying Li, William A. Goddard, Joseph A. Insley, 2019, Computing in Science & Engineering.

Use of the JPL Electronic Nose to detect leaks and spills in an enclosed environment

William A. Goddard, Christine Pelletier, April D. Jewell, 2006 .

Theoretical Study to Improve O → OH Reactions in the Fuel Cell ORR

William A. Goddard, Ted H. Yu, Randy Torres, 2015 .

First-principles based multiscale multiparadigm methods with applications to complex material

William A. Goddard, 2017 .

Novel Multidimensional Tracers for Geothermal Inter-Well Diagnostics

William A. Goddard, Sheng Wu, Sandeep Banerjee, 2013 .

Handbook of Nanoscience, Engineering, and Technology

William A. Goddard, Donald W. Brenner, Sergey Edward Lyshevski, 2002 .

Materials physics under extreme conditions

William A. Goddard, David S. Moore, David L. Robbins, 2009 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

DFT Simulation of Edge Halogenated Graphene Nanosheets As an ORR Catalyst in Fuel Cells

William A. Goddard, Nicholas Humphrey, Ted H. Yu, 2017 .

Preface catalysis today: Grasselli issue

Anthony F. Volpe, William A. Goddard, Douglas J. Buttrey, 2021 .

Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study

William A. Goddard, Richard P. Muller, Siddharth Dasgupta, 2001 .

Thermal condicutivity of diamond and related materials from molecular dynamics simulations

William A. Goddard, Jianwei Che, W. Goddard, 2000 .

Alkali oxide diatomics: Explanation of the change in ground state symmetry from LiO(2Π) CsO(2Σ+)

William A. Goddard, W. Goddard, Janet N. Allison, 1982 .

Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin

William A. Goddard, Wei Liu, John T. Groves, 2012, Science.

Methane Activation by Transition-Metal Oxides, MOx (M = Cr, Mo, W; x = 1, 2, 3)

William A. Goddard, Xin Xu, Francesco Faglioni, 2002 .

Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor

Jiyoung Heo, William A. Goddard, Ravinder Abrol, 2012, Proceedings of the National Academy of Sciences.

Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

William A. Goddard, Tahir Cagin, Siddharth Dasgupta, 2001 .

Time dependent behavior of a localized electron at a heterojunction boundary of graphene

William A. Goddard, Harry A. Atwater, Min Seok Jang, 2010 .

Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction

William A. Goddard, Emily A. Carter, W. Goddard, 1989 .

Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design

William A. Goddard, Alejandro Strachan, W. Goddard, 2005 .

The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric

William A. Goddard, Tahir Cagin, Qingsong Zhang, 2006, Proceedings of the National Academy of Sciences.

Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding

William A. Goddard, Jay T. Groves, Ronald D. Vale, 2018, Cell.

Evidence for Tao States of Chernisorbed Oxygen on Ni(100)

William A. Goddard, W. Goddard, T. H. Upton, 1981 .

Unexpected discovery of low-cost maricite NaFePO4 as a high-performance electrode for Na-ion batteries

William A. Goddard, Dong-Hwa Seo, Kisuk Kang, 2015 .

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

William A. Goddard, W. Goddard, J. Kua, 1999 .

The generalized valence bond description of O2

William A. Goddard, Frank W. Bobrowicz, W. Goddard, 1975 .

Fast Ewald sums for general van der Waals potentials

William A. Goddard, Tahir Cagin, Zhuo-Min Chen, 1997 .

Nature of the chemical bond

William A. Goddard, W. Goddard, 1986 .

Density functional theory and Molecular Dynamics Studies on Energetics and Kinetics for Electro-Active Polymers: PVDF and P(VDF-TrFE)

William A. Goddard, Alejandro Strachan, W. Goddard, 2004, cond-mat/0408156.

The effect of different environments on Nafion degradation: Quantum mechanics study

William A. Goddard, Boris V. Merinov, Yao Sha, 2013 .

Flexible d basis sets for Sc through Cu

William A. Goddard, W. Goddard, A. Rappé, 1981 .

Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids

William A. Goddard, Peter M. Kekenes-Huskey, Nagarajan Vaidehi, 2003 .

Understanding Organic-Mercury Interactions to Design and Select Polymer Sensors for Elemental Mercury Detection

William A. Goddard, April D. Jewell, Adam Kisor, 2006 .

Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines

William A. Goddard, Yongfu Wu, Stefan Iglauer, 2011 .

pKa Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson-Boltzmann Continuum-Solvation Model

William A. Goddard, Yun Hee Jang, Lawrence C. Sowers, 2003 .

Hessian‐biased force fields from combining theory and experiment

William A. Goddard, Siddharth Dasgupta, W. Goddard, 1989 .

Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories

William A. Goddard, Xin Xu, W. Goddard, 2004 .

Field-effect transistors made from solution-grown two-dimensional tellurene

William A. Goddard, Peide D. Ye, Gang Qiu, 2017, 1704.06202.

Starburst dendrimers. 5. Molecular shape control

William A. Goddard, Donald A. Tomalia, Garry E. Kiefer, 1989 .

Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes

William A. Goddard, Tahir Cagin, W. Goddard, 1998 .

Electron-Transfer Boat-Vibration Mechanism for Superconductivity in Organic Molecules Based on BEDT-TTF

William A. Goddard, Siddharth Dasgupta, Ersan Demiralp, 1995 .

Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni

William A. Goddard, Tahir Cagin, Alejandro Strachan, 2001 .

Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling

William A. Goddard, Takumaru Sagawa, Qing Zhang, 2010 .

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

William A. Goddard, Francesco Faglioni, W. Goddard, 2000 .

Meccano on the Nanoscale—A Blueprint for Making Some of the World's Tiniest Machines

William A. Goddard, J. Fraser Stoddart, Wei-Qiao Deng, 2004 .

Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments

William A. Goddard, Tahir Cagin, Thomas J. Ahrens, 2003 .

Predicted 3 D structure for the human 2 adrenergic receptor and its binding site for agonists and antagonists

William A. Goddard, Peter L. Freddolino, Nagarajan Vaidehi, 2004 .

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

Yi Liu, William A. Goddard, Boris V. Merinov, 2010 .

Phenomenological many-body potentials from the interstitial electron model. I: Dynamic properties of metals

William A. Goddard, Mo Li, W. Goddard, 1993 .

Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni

William A. Goddard, Tahir Cagin, Yue Qi, 1999 .

Thermal conductivity of diamond and related materials from molecular dynamics simulations

William A. Goddard, Tahir Cagin, Wei-Qiao Deng, 2000 .

The Hessian biased force field for silicon nitride ceramics: Predictions of thermodynamic and mechanical properties for α‐ and β‐Si3N4

William A. Goddard, W. Goddard, J. Wendel, 1992 .

Melting and crystallization in Ni nanoclusters: The mesoscale regime

William A. Goddard, Tahir Cagin, Yue Qi, 2001 .

Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter

William A. Goddard, Donald A. Tomalia, Adel M. Naylor, 1990 .

Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

William A. Goddard, Boris Kozinsky, Jonathan P. Mailoa, 2018, Macromolecules.

Cell multipole method for molecular simulations in bulk and confined systems

William A. Goddard, Grant S. Heffelfinger, Stevin H. Gehrke, 2003 .

Assessment of Handy−Cohen Optimized Exchange Density Functional (OPTX)

William A. Goddard, Xin Xu, W. Goddard, 2004 .

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

William A. Goddard, Mario Blanco, W. Goddard, 2003 .

Silicon nanowires as efficient thermoelectric materials

William A. Goddard, James R. Heath, Jamil Tahir-Kheli, 2008, Nature.

Far-from-equilibrium transport of excited carriers in nanostructures

William A. Goddard, Ravishankar Sundararaman, Harry A. Atwater, 2017, 1707.07060.

Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands

William A. Goddard, W. Goddard, Soo-Kyung Kim, 2016 .

Predicted Optimal Bifunctional Electrocatalysts for Both HER and OER Using Chalcogenide Heterostructures Based on Machine Learning Analysis of In Silico Quantum Mechanics Based High Throughput Screening.

William A. Goddard, Lai Xu, Li Li, 2020, The journal of physical chemistry letters.

Mechanical properties and force field parameters for polyethylene crystal

William A. Goddard, Siddharth Dasgupta, Naoki Karasawa, 1991 .

Density functional theory based neural network force fields from energy decompositions

William A. Goddard, Jun Kang, Lin-wang Wang, 2019, Physical Review B.

Research opportunities on clusters and cluster-assembled materials—A Department of Energy, Council on Materials Science Panel Report

Richard W. Siegel, William A. Goddard, Robert S Averback, 1989 .

There's Plenty of Room at the Bottom: An Invitation to Enter a New Field of Physics

Sergey Edward Lyshevski, William A. Goddard, Donald W. Brenner, 2007 .

Cooperative Salt Bridge Stabilization of Gas-Phase Zwitterions in Neutral Arginine Clusters

William A. Goddard, W. Goddard, J. Beauchamp, 2002 .

Structure of PAMAM dendrimers: Generations 1 through 11

William A. Goddard, Tahir Cagin, Prabal K. Maiti, 2004 .

Water adsorption on stepped ZnO surfaces from MD simulation

William A. Goddard, Daniel Spångberg, Adri C. T. van Duin, 2010 .

The Description of Chemical Bonding From AB Initio Calculations

William A. Goddard, Lawrence B. Harding, W. Goddard, 1978 .

The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics

William A. Goddard, Tahir Cagin, Qingsong Zhang, 2002 .

SuperBiHelix method for predicting the pleiotropic ensemble of G-protein–coupled receptor conformations

William A. Goddard, Bartosz Trzaskowski, Ravinder Abrol, 2013, Proceedings of the National Academy of Sciences.

A Perspective of Materials Modeling

William A. Goddard, W. Goddard, 2005 .

Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks

William A. Goddard, In S. Kim, Seong-Jik Park, 2012, Journal of Nanoparticle Research.

Optimal spline cutoffs for Coulomb and van der Waals interactions

William A. Goddard, Naoki Karasawa, W. Goddard, 1992 .

Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations

William A. Goddard, Wei-Qiao Deng, W. Goddard, 2004 .

Monolayer atomic crystal molecular superlattices

William A. Goddard, Hao Wu, Yu Huang, 2018, Nature.

Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics

William A. Goddard, Wei-Qiao Deng, Yuki Matsuda, 2010 .

The symmetric group and the spin generalized scf method

William A. Goddard, W. Goddard, 2009 .

GVB–RP: A reliable MCSCF wave function for large systems

William A. Goddard, Francesco Faglioni, W. Goddard, 1999 .

Criteria for formation of metallic glasses: The role of atomic size ratio

William A. Goddard, Tahir Cagin, William L. Johnson, 2003 .

How broadly tuned olfactory receptors equally recognize their agonists. Human OR1G1 as a test case

William A. Goddard, Jérôme Golebiowski, Landry Charlier, 2012, Cellular and Molecular Life Sciences.

The mechanism of the ene reaction of singlet oxygen with olefins

William A. Goddard, Lawrence B. Harding, 1980 .

Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems

William A. Goddard, Ravishankar Sundararaman, Harry A. Atwater, 2016 .

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

William A. Goddard, Adri C. T. van Duin, Sang Soo Han, 2005 .

Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

William A. Goddard, Ravishankar Sundararaman, Harry A. Atwater, 2016, 1602.00625.

An et al. Reply.

Qi An, William A. Goddard, Kevin J. Hemker, 2017, Physical review letters.

Computational Materials Chemistry at the Nanoscale

William A. Goddard, Yanhua Zhou, Yue Qi, 1999 .

The Hessian biased singular value decomposition method for optimization and analysis of force fields

William A. Goddard, Siddharth Dasgupta, W. Goddard, 1996 .

Origin of static friction and its relationship to adhesion at the atomic scale

William A. Goddard, Tahir Cagin, Yue Qi, 2007 .

Relation between singlet-triplet gaps and bond energies

William A. Goddard, Emily A. Carter, W. Goddard, 1986 .

Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach

William A. Goddard, Tod A. Pascal, W. Goddard, 2012 .

First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices : Application to hexanedithiolate devices

William A. Goddard, Yong-Hoon Kim, Peter A. Schultz, 2006 .

An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds

William A. Goddard, Yongfu Wu, Mario Blanco, 2008 .

Meccano on the Nanoscale — A Blueprint for Making Some of the World′s Tiniest Machines

William A. Goddard, J. Fraser Stoddart, Wei-Qiao Deng, 2004 .

Atomistic Design and Simulations of Nanoscale Machines and Assembly

William A. Goddard, Tahir Cagin, W. Goddard, 2000 .

Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior

William A. Goddard, Sang Soo Han, W. Goddard, 2007 .

Silicon Nanowires as Efficient Thermoelectric Materials.

William A. Goddard, James R. Heath, Jamil Tahir-Kheli, 2008 .

Theoretical studies of a hydrogen abstraction tool for nanotechnology

William A. Goddard, Ralph C. Merkle, Charles B. Musgrave, 1991 .

Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model

William A. Goddard, Stanley I. Sandler, W. Goddard, 2004 .

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO(2) (110) Surface.

William A. Goddard, Yuan Ping, Y. Ping, 2017, Journal of the American Chemical Society.

Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

William A. Goddard, Adri C. T. van Duin, Paul-Marie Marquaire, 2009 .

Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from ab Initio Quantum Mechanical Calculations (LMP2/cc-pVTZ)

William A. Goddard, Siddharth Dasgupta, Ken A. Brameld, 1997 .

Expanding the Capabilities of the JPL Electronic Nose for an International Space Station Technology Demonstration

William A. Goddard, April D. Jewell, Adam Kisor, 2006 .

Peptide-nanowire hybrid materials for selective sensing of small molecules.

William A. Goddard, Michael C. McAlpine, James R. Heath, 2008, Journal of the American Chemical Society.

Substrate Distortion to a Boat Conformation at Subsite −1 Is Critical in the Mechanism of Family 18 Chitinases

William A. Goddard, Ken A. Brameld, W. Goddard, 1998 .

Ligand field strengths of carbon monoxide and cyanide in octahedral coordination

William A. Goddard, Harry B. Gray, W. Goddard, 2005 .

Molecular dynamics simulations of 1/2 a〈1 1 1〉 screw dislocation in Ta

William A. Goddard, Tahir Cagin, Alejandro Strachan, 2001 .

Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts (The Journal of Physical Chemistry A (2008) 112C)

William A. Goddard, Adri C. T. van Duin, Petter Persson, 2008 .

Transport of hot carriers in plasmonic nanostructures

William A. Goddard, Ravishankar Sundararaman, Harry A. Atwater, 2017, Physical Review Materials.