Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

• Downloaded 07 May 2004 to 131.215.16.37. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 07 May 2004 to 131.215.16.37. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/c
• Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field
• First Principles Calculations of the Tautomers and pKa Values of 8-Oxoguanine: Implications for Mutagenicity
• Characterization of Polyester Properties by Molecular Simulations Caibao Qian, Tahir Cagin and Zhuo Min Chen
• Published on Web Date: August 11, 2010 r 2010 American Chemical Society 2550 DOI: 10.1021/jz100615g |J. Phys. Chem. Lett. 2010, 1, 25502555
• Dynamics and Thermodynamics of Water in PAMAM Dendrimers at Subnanosecond Time Shiang-Tai Lin, Prabal K. Maiti, and William A. Goddard, III*
• J. Am. Chem. SOC.1995, I17, 11085-11097 11085 Ruffling in a Series of Nickel(I1) meso-Tetrasubstituted
• Coupling of Raman Radial Breathing Modes in Double-Wall Carbon Nanotubes and Bundles of Nanotubes
• J. Phys. Chem. Vibrational Analysis and Isotope Shifts of BEDTTTF
• Chemistry 120a AY 96 Problem Set 6
• Acknowledgements iii Abstract vi
• Diamond Surfaces: Interactions with Hydrogen and Halogens
• The ElectronTransfer BoatVibration Mechanism For Superconductivity In Organic Molecules Based on BEDTTTF (ET)
• Appendix B Design of pelletron endstation for ElasticRecoil Spectrometry
• Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed
• Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart-Heath Molecular Switch
• Chemistry in Nanodroplets: Studies of Protonation Sites of Substituted Anilines in Water Clusters Using FT-ICR
• Subscriber access provided by Caltech Library Services Journal of the American Chemical Society is published by the American Chemical
• Reply to the Comment on "Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances"
• Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion
• pubs.acs.org/IC Published on Web 01/07/2011 r 2011 American Chemical Society 764 Inorg. Chem. 2011, 50, 764770
• Chapter 2 Deuterium Reaction with C(100): IonBeam Scattering Experiment
• Quantum mechanics based force field for carbon ,,QMFF-Cx... validated to reproduce the mechanical and thermodynamics properties
• DOI: 10.1002/asia.200600355 Toward Electrochemically Controllable Tristable Three-Station [2]Catenanes
• New pseudospxtral algorithms for ellectronic structure calculations: Length scale separation and analytical two-electron integral corrections
• ACS symposium on theory of electrochemical interfaces Stuctural and Dynamic Properties of Hexadecane Lubricants Under
• J. Nanoparticle Res. Computational Materials Chemistry at the Nanoscale
• California Institute of Technology, Chemistry 139-74, 1200 E. California Blvd., Pasadena, CA 91125. (626)395-3591 ajaramil@wag.caltech.edu DR. ANDRS JARAMILLO-BOTERO
• Enhancing 2-Iodoxybenzoic Acid Reactivity by Exploiting a Hypervalent Twist Julius T. Su and William A. Goddard III*
• Appendix B. Shared Memory Macro definitions. B.1 Macro definitions for global sums
• COMPUTATIONAL STUDIES ON FORMATION AND PROPERTIES OF CARBON Weiqiao Deng, Jianwei Che, Xin Xu, Tahir agin, and William A Goddard, III
• 3050 Biochemistry 1994, 33, 3050-3054 Contributions of the Thymine Methyl Group to the Specific Recognition of Poly-
• Thermal and mechanical properties of some fcc transition metals Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125
• J Mol Model (2006) 12: 931941 DOI 10.1007/s00894-006-0102-6
• J. Am. Chem. SOC.1994,116, 11875-11882 11875 Accurate First Principles Calculation of Molecular Charge
• Chapter III Molecular Mechanics Investigations
• J. Phys. Chem. Generalized Extended Empirical BondOrder Dependent Force Fields
• Accurate Interatomic Potentials for Simulations James Joseph Gerdy
• 448 J. Am. Chem. SOC.1982, 104, 448-456 Olefin Metathesis. A Mechanistic Study of High-Valent
• The hindered rotor density-of-states interpolation function Richard B. McClurg and Richard C. Flagan
• Reply to "Comments on `Refinement of COSMO-SAC and the Applications'" S. I. Sandler*
• Mechanisms of Probe-Sample Multistability in Tapping-Mode AFM Imaging
• Performing IV calculations within CMDF Christopher George, Markus Buehler, and William Goddard
• Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst
• pubs.acs.org/cm Published on Web 02/12/2010 r 2010 American Chemical Society 2142 Chem. Mater. 2010, 22, 21422154
• A Fast Algorithm for Massively Parallel, LongTerm, Simulation of Complex
• Computational Studies of ZieglerNatta Catalysis
• Computational Studies of ZieglerNatta Catalysis
• A BACKWARD LOOK TO THE FUTURE E. T. Jaynes
• Doubly hybrid density functional for accurate descriptions of nonbond interactions,
• 3280 J. Am. Chem. Soc. 1982, 104, 3280-3287 Energetics and Mechanisms for Reactions Involving
• Subscriber access provided by Caltech Library Services Biochemistry is published by the American Chemical Society. 1155 Sixteenth
• ISSN 0192-8651 J O U R N A L O F
• Large Scale Molecular Simulations with Application to Polymers and Nano-scale Materials
• Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
• Published: February 09, 2011 r 2011 American Chemical Society 3507 dx.doi.org/10.1021/jp200321y |J. Phys. Chem. C 2011, 115, 35073512
• eFF, a force field with electrons Julius Su and William A. Goddard III
• Acknowledgements 1 Kudos to all my mentors for their incredible dedication to education and science
• Ab Initio and Semiempirical Electronic Structural Studies on bis(ethylenedithio)tetrathiafulvalene (BEDTTTF)
• The Atomistic Structure for SelfAssembled Monolayers of Alkane Thiols on Au (111) Surfaces
• J. Phys. Chem. Structures and Energetics Study of TTFbased Donors of
• Chapter 3 Migration on the C(110) Surface: Abinitio Computations
• Prediction of New Donors for Organic Superconductors Ersan Demiralp and William A. Goddard III
• Conduction Properties of the Organic Superconductor, \Gamma (BEDT \Gamma TTF ) 2
• Appendix A SIMS profiles of hydrogen and deuterium in diamond
• Appendix C Kinetic MonteCarlo algorithm to simulate deuterium reaction
• Chemistry 120a AY 9596 Problem Set 3
• Chapter 1 Introduction Diamonds have fascinated humans since their discovery near Golconda, India in the
• Secondary Organic Aerosol Formation by Heterogeneous
• Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Xin Xu and William A. Goddard, III*
• An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane Wei-Qiao Deng, Amar H. Flood, J. Fraser Stoddart, and William A. Goddard III*,
• DOI: 10.1002/chem.200802096 Functionally Rigid and Degenerate Molecular Shuttles
• Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations
• J. Am. Chem. Soc. 1984, 106, 8321-8322 8321 'CH, methyltilt-39"
• The Quantum SuttonChen ManyBody Potential for Properties of fcc Metals
• SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS OF BAND GAPS OF CONJUGATED POLYMERS
• Mechanical Response of Crystalline Rigid Rod
• Effect of Solvent and pH on the Structure of PAMAM Dendrimers Prabal K. Maiti, Tahir C agin, Shiang-Tai Lin, and William A. Goddard, III*
• Proc. Natl. Acad. Sci. USA Vol. 94, pp. 24662471, March 1997
• 6532 J. Am. Chem. SOC.1995,117, 6532-6534 Stabilizing the Boat Conformation of Cyclohexane Rings
• Mechanism and Energetics for Complexation of 90 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid (DOTA), a
• Mechanistic Investigation of Iridium-Catalyzed Hydrovinylation of Jonas Oxgaard, Gaurav Bhalla, Roy A. Periana, and William A. Goddard, III*,
• Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets
• HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases
• sures between 0 and 10 GPa were applied with a diamond anvil cell (DAC) and were measured with
• Free energy and surface tension of arbitrarily large Mackay icosahedral clusters
• A new alligator-clip compound for molecular electronics Timo Jacob *, Mario Blanco, William A. Goddard III
• Ni-dispersed fullerenes: Hydrogen storage and desorption properties Weon Ho Shin and Seong Ho Yang
• Ann.Rev.Phys.Chem.1978.29.'363-96 Copyrioht(~1978byAnnualReviewsInc.All riohtsreserved
• Chapter 3 Massively Parallel Molecular Simulation Program 3.1 Introduction
• Bridging to the Continuum Scale forBridging to the Continuum Scale for Ferroelectric ApplicationsFerroelectric Applications
• Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence
• Appendix C Cell Multipole Method C.1 Introduction
• 998 J. Phys. Chem. 1986, 90, 998-1001 shortened (strengthened). The parenthetical equivalents are
• Quantum Mechanics Investigations Of Group Three and Group Four
• Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorptiondesorption
• Appendix A. Message-passing algorithms A.1 Paradigms
• Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Shiang-Tai Lin, Jaeeon Chang, Shu Wang, William A. Goddard III, and
• Appendix A Valence Force Fields A.1 Introduction
• pKa Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson-Boltzmann Continuum-Solvation Model
• A Push-Button Molecular Switch Jason M. Spruell,
• 2260 J. Phys. Chem. 1991, 95, 2260-2272 detected by using a contemporary high-resolution interferometric
• ferroelectrics are also antiferroelectric3The ferroelectric and cubic phases in BaTiO Qingsong Zhang, Tahir Cagin, and William A. Goddard, III
• Charge and polarization distributions at the 90 domain wall in barium titanate ferroelectric
• Phase diagram of MgO from density-functional theory and molecular-dynamics simulations Alejandro Strachan, Tahir C agin, and William A. Goddard III
• Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force De-en Jiang,*,
• Dendritic Chelating Agents. 2. U(VI) Binding to Poly(amidoamine) and
• Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from ab Initio Quantum Mechanical Calculations (LMP2/cc-pVTZ)
• Chapter 1 Introduction 1.1 Why Diffusion in Polymers
• INSTITUTE OF PHYSICS PUBLISHING NANOTECHNOLOGY Nanotechnology 17 (2006) 56915695 doi:10.1088/0957-4484/17/22/026
• Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics
• Published: January 10, 2011 r 2011 American Chemical Society 2320 dx.doi.org/10.1021/jp107382u |J. Phys. Chem. C 2011, 115, 23202331
• The predicted 3D structure of the human D2 dopamine receptor and the binding site and
• 4150 Journal ofthe American Chemical Society / 100.15 / July 19, 1978 Experimental and Theoretical Studies of Ni,( C2H4)m.
• Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures
• The purpose of ModBabel is to provide a common data model in order to facilitate communication between modules in the CMDF.
• 14334 J. Phys. Chem. 1995,99, 14334-14339 Polarization Effects in the AgBr Interaction Potential
• Kinetic Steps for -Helix Formation Ruth Ann Bertsch,2 Nagarajan Vaidehi,1,2 Sunney I. Chan,2 and William A. Goddard III1*
• Chapter 4 Structures and Properties of K-Doped Carbon SWNT
• California Institute of Technology Office of Undergraduate Admissions, Pasadena, CA admissions.caltech.edu Driving Directions and Maps to Caltech Undergraduate Admissions Office
• pubs.acs.org/Organometallics Published on Web 04/07/2010 r 2010 American Chemical Society 2026 Organometallics 2010, 29, 20262033
• Delivered by Ingenta to: Rice University, Fondren Library
• Two-Electron Three-Centered Bond in Side-On (2) Uranyl(V) Superoxo Complexes Vyacheslav S. Bryantsev,*, Wibe A. de Jong, Kevin C. Cossel, Mamadou S. Diallo,
• Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins
• Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts
• 272 E. T. Jaynes sought any theoretical explanation.z We found part of the answer in that this relation
• PAPER www.rsc.org/obc | Organic & Biomolecular Chemistry Cyclooctyne-based reagents for uncatalyzed click chemistry
• Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics
• Green Chemistry Dynamic Article Links Cite this: Green Chem., 2011, 13, 69
• Reactions of Group III Biheterocyclic Complexes Colin T. Carver,
• 7268 Macromolecules 1992,25, 7268-7281 Force Fields, Structures, and Properties of Poly(viny1idene
• condmat/9611241 Thermal and Mechanical Properties
• Appendix A Valence Force Fields A.1 Introduction
• 3358 J. Phys. Chem. 1991,95, 3358-3363 Charge Equilibration for Molecular Dynamics Simulations
• Appendix E Structural Optimization Structural optimization is a necessary tool to get the lowest energy con guration
• Unraveling the Wacker Oxidation Mechanisms John A. Keith, Robert J. Nielsen, Jonas Oxgaard,* and William A. Goddard, III*
• Shouldering in B diffusion profiles in Si: Role of di-boron diffusion Gyeong S. Hwanga)
• Chapter 6 Simulations of Amorphous Polyethylene Glass Transition
• Protein Science (1998),7:2301-2313.CambridgeUniversityPress.Printed in the USA. Copyright 0 1998TheProteinSociety
• 8048 J. Phys. Chem. 1991, 95, 8048-8053 Photohrittated H-Atom Reactions in C0,-HBr Complexes
• Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes
• Volume 5 ,Number 4 , April 1986 0Copyright 1986
• Recent Advances in Simulation of Dendritic Polymers Tahir C agin, \Lambda Paul J. Miklis, Guofeng Wang, Georgios Zamanakos, Ryan Martin,
• Diamond and Polycrystalline Diamond for MEMS Applications: Simulations and Experiments
• Structure of PAMAM Dendrimers: Generations 1 through 11 Prabal K. Maiti, Tahir C agin, Guofeng Wang, and William A. Goddard, III*
• Subscriber access provided by Caltech Library Services Journal of the American Chemical Society is published by the American Chemical
• Bair, Goddard / Oxidized and Reduced Rubredoxin 5669 Theoretical Studies of the Ground and Excited States
• Catalytic role of boron atoms in self-interstitial clustering in Si Gyeong S. Hwanga)
• Cyclometallated Iridium and Platinum Complexes with Noninnocent Bhavna Hirani,
• The MSXX Force Field for the Barium Sulfate-Water Interface Yun Hee Jang,, Xiao Yan Chang, Mario Blanco, Sungu Hwang,, Yongchun Tang,
• 13498 J. Phys. Chem. 1994,98, 13498-13505 Rule-Based Trial Wave Functions for Generalized Valence Bond Theory
• Mechanism of C-F Reductive Elimination from Palladium(IV) Takeru Furuya,
• Chapter 2 Simulation of Single Walled Carbon Nano Tubes SWNT
• 24 J. Am. Chem. SOC.1988, 110, 24-30 greater than the lower limit set by the present experiments. A
• Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
• A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
• Improving Contact Resistance at the Nanotube-Cu Electrode Interface Using Molecular Yuki Matsuda, Wei-Qiao Deng, and William A. Goddard III*
• Incorporating ReaxFF into CMDF and Applications
• Scanning Tunneling Microscopy of Ethylated Si(111) Surfaces Prepared by a Chlorination/ Alkylation Process
• INSTITUTE OF PHYSICS PUBLISHING NANOTECHNOLOGY Nanotechnology 15 (2004) 14051415 PII: S0957-4484(04)82762-4
• Chemisorption of Organics on Platinum. 1. The Interstitial Electron Model Jeremy Kua and William A. Goddard III*
• Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices
• Conclusions of the Computational Studies A brief summary of the results from Chapters II and III is presented within the
• Appendix E. Grand Challenges Short Course E.1 Program
• Effective Hamiltonians for motions with disparate time scales: The quantum shell model and the classical statistical shell model
• Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Carlos F. Sanz-Navarro,*, Per-Olof A strand, De Chen, Magnus Rnning,
• Implementation of a Flexible Docking Code into the CMDF
• Heterolytic CH Activation and Catalysis by an O-Donor Iridium-Hydroxo Complex
• Coupling ReaxFF with Temperature Accelerated
• First-Principles Study of the Switching Mechanism of [2]Catenane Molecular Electronic Devices Yong-Hoon Kim,* Seung Soon Jang, Yun Hee Jang, and William A. Goddard III
• Nylon 6 Crystal Structures, Folds, and Lamellae from Theory Youyong Li and William A. Goddard III*
• An Optimized Initialization Algorithm to Ensure Accuracy in Quantum Monte Carlo Calculations
• Hydroxylation DOI: 10.1002/anie.200802575
• DOI: 10.1002/cbic.200700188 Prediction of the 3D Structure of FMRF-amide
• Critical behavior in spallation failure of metals Alejandro Strachan, Tahir C agin, and William A. Goddard III*
• Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field
• Theoretical Studies of the Nonlinear Optical Properties of Organic Materials
• J. Phys. Chem. 1981, 85, 1662-1666 -CHO t CHO
• High H2 Storage of Hexagonal Metal-Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations
• Subscriber access provided by Caltech Library Services Journal of Chemical Theory and Computation is published by the American
• Hydrogen storage in LiAlH4 : Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics
• Dendritic Chelating Agents. 1. Cu(II) Binding to Ethylene Diamine Core Poly(amidoamine) Dendrimers in Aqueous
• 6928 J. Am. Chem. SOC.1984, 106, 6928-6937 Theoretical Studies of Oxidative Addition and Reductive
• pubs.acs.org/Biochemistry Published on Web 09/11/2009 r 2009 American Chemical Society 9696 Biochemistry 2009, 48, 96969703
• Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study
• Macromolecules 1995,28, 6765-6772 6765 Dielectric Properties of Poly(viny1idenefluoride) from Molecular
• Erratum: "Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices
• Mechanisms of Base Selection by the Escherichia coli Mispaired Uracil Glycosylase*S
• Chappter 6. Diffusion of Gases in Amorphous Polymers: The Monte Carlo Void Method.
• Structures and Transport Properties of Hydrated Water-Soluble Dendrimer-Grafted Polymer Membranes for Application to Polymer Electrolyte Membrane Fuel Cells
• RESEARCHARTICLE Copyright 2007 American Scientific Publishers
• MOLECULAR DYNAMICS SIMULATION ON COMMODITY SHAREDMEMORY MULTIPROCESSOR SYSTEMS
• Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch Wei-Qiao Deng, Richard P. Muller, and William A. Goddard III*
• Mechanistic Analysis of Hydroarylation Catalysts Jonas Oxgaard, Roy A. Periana, and William A. Goddard, III*,
• Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts
• Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading
• Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water
• Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations
• Ibid-CaltechLibrarySystem Electronic Delivery Cover Sheet
• Diffusion of the Diboron Pair in Silicon Gyeong S. Hwang* and William A. Goddard III
• ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III*
• ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems
• ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia
• Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals Markus J. Buehler,1,* Harvey Tang,2
• Appendix C. API Interface to the MPsim program. When implementing a new driver it is important to have the following
• 8154 J. Am. Chem. SOC.1995,117, 8154-8158 Electron-Transfer Boat-Vibration Mechanism for
• 1994 Journal of the American Chemical Society / 101:8 / April 11, 1979 (26) C. C. J. Roothaan, Rev. Mod. Phys.,23,69 (1951).
• ReaxFF User Manual Written by Adri van Duin, December 2002
• SCREAM--A Protein Sidechain Placement Module
• Also of significanceis the wide range in values that can be attained for a given structural parameter. There has
• Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
• Ab Initio Quantum Mechanical Study of the Structures and Energies for the Pseudorotation of 5-Dehydroxy Analogues of 2-Deoxyribose
• The synthesis of symmetrical bis-1,2,5-thiadiazole ligandsq Dean M. Philipp,a
• Chapter 5 Development of Adiabatic Force Field for Polyvinyl Chloride PVC
• CF2XCF2X and CF2XCF2 Radicals (X ) Cl, Br, I): Ab Initio and DFT Studies and Comparison with Experiments
• J. Phys. Chem. 1990, 94, 8897-8909 DREIDING: A Generic Force Field for Molecular Simulations
• Publications Yi Liu PUBLICATIONS
• Hydrogen Storage DOI: 10.1002/anie.200700303
• J. Phys. Chem. 1995,99, 13321-13333 13321 Hessian Biased Force Field for Polysilane Polymers
• Downloaded 25 May 2004 to 131.215.16.37. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 25 May 2004 to 131.215.16.37. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/c
• Silicon nanowires as efficient thermoelectric Akram I. Boukai1
• Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of
• Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics
• Carboxylic Solvents and O-Donor Ligand Effects on CH Activation by Pt(II) Vadim R. Ziatdinov, Jonas Oxgaard, Oleg A. Mironov, Kenneth J. H. Young,
• Alkylation of Phenol: A Mechanistic View Qisheng Ma, Deb Chakraborty, Francesco Faglioni, Rick P. Muller, and
• Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Wei-Qiao Deng, Valeria Molinero, and William A. Goddard III*
• Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations
• Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters
• VOLUME 76, NUMBER 14 P H Y S I C A L R E V I E W L E T T E R S 1 APRIL 1996 Polyyne Ring Nucleus Growth Model for Single-Layer Carbon Nanotubes
• J. Am. Chem. SOC.1994,116, 10679-10685 10679 Valence-Bond Charge-Transfer Model for Nonlinear Optical
• Theoretical Chemistry Comes Alive: Full Partner with Experiment William A. Goddard
• Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics
• Valence-bond charge-transfer solvation model for nonlinear optical properties of organic molecules in polar solvents
• Published on Web Date: February 15, 2010 r 2010 American Chemical Society 856 DOI: 10.1021/jz9003153 |J. Phys. Chem. Lett. 2010, 1, 856861
• Tunneling Mechanism Implications from an STM Study of H3C(CH2)15HCdCdCH(CH2)15CH3 on Graphite and C14H29OH on MoS2
• The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide Shaoyi Jiang, Rawls Frazier, Elaine S. Yamaguchi, Mario Blanco, Siddharth Dasgupta,
• INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 12 (2004) S445S459 PII: S0965-0393(04)74402-2
• Protein Science (1995), 4:1203-1216. Cambridge University Press. Printed in the USA. Copyright 0 1995 The Protein Society
• Influence of Elastic Deformation on Single-Wall Carbon Nanotube Atomic Force Microscopy Probe Resolution
• Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for
• Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
• VOLUME 80, NUMBER 25 P H Y S I C A L R E V I E W L E T T E R S 22 JUNE 1998 Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals
• Subscriber access provided by Caltech Library Services Organometallics is published by the American Chemical Society. 1155 Sixteenth
• Thermal decomposition of RDX from reactive molecular dynamics Alejandro Strachana)
• Ekaterina Tkatchouk and William A. Goddard III Materials and Process Simulation Center,
• Asphaltenes and Asphalts, 2. Developments in Petroleum Science, 40 B edited by T.F. Yen and G.V. Chilingarian
• The Hessian biased singular value decomposition method for optimization and analysis of force fields
• Protein Science (1995), 4:1217-1232. Cambridge University Press. Printed in the USA. Copyright 0 1995 The Protein Society
• Recent Advances in Selective Oxidation Catalysis Robert K. Grasselli William A. Goddard III
• Theoretical Investigation of the Structure and Coverage of the Si(111)-OCH3 Surface Santiago D. Solares, David J. Michalak, William A. Goddard, III,* and Nathan S. Lewis*
• 2010 Macmillan Publishers Limited. All rights reserved. Radically enhanced molecular recognition
• Subscriber access provided by Caltech Library Services The Journal of Physical Chemistry A is published by the American Chemical
• Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study Calum R. I. Chisholm,1 Yun Hee Jang,2 Sossina M. Haile,1 and William A. Goddard III2,
• Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit
• Mechanistic Study of Gold(I)-Catalyzed Intermolecular Hydroamination of Allenes
• Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System
• Atomistic Models for the absorption of Oil Production Chemicals on
• J. Am. Chem. SOC.1994,116, 8733-8740 8733 Energetics of Third-Row Transition Metal Methylidene Ions
• Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
• Nanotechnology 11 (2000) 7784. Printed in the UK PII: S0957-4484(00)12236-6 Molecular modelling of dendrimers
• Virtual Screening for Binding of Phenylalanine Analogues to Phenylalanyl-tRNA Synthetase
• ReaxFF: A Reactive Force Field for Hydrocarbons Adri C. T. van Duin,,| Siddharth Dasgupta, Francois Lorant, and William A. Goddard III*,
• Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF Sang Soo Han, Adri C. T. van Duin, William A. Goddard III, and Hyuck Mo Lee*,
• Published on Web Date: January 18, 2011 r 2011 American Chemical Society 212 DOI: 10.1021/jz101565j |J. Phys. Chem. Lett. 2011, 2, 212217
• DOI: 10.1002/chem.201001822 DonorAcceptor Oligorotaxanes Made to Order
• Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation
• Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M-CH3 Bond
• Do you enjoy any of the following activities?
• Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster
• 5-Formyluracil-Induced Perturbations of DNA Function Daniel K. Rogstad, Jiyoung Heo, Nagarajan Vaidehi, William A. Goddard III, Artur Burdzy, and
• Subscriber access provided by Caltech Library Services Journal of the American Chemical Society is published by the American Chemical
• This article was published as part of the 2009 Metalorganic frameworks issue
• Continuous Self-Avoiding Walk with Application to the Description of Polymer Chains Youyong Li and William A. Goddard, III*
• CHAPTER 1 INTRODUCTION 1.1 WHY DIFFUSION IN POLYMERS
• Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human
• First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin
• APBS*: Implicit Solvation Calculations within theAPBS*: Implicit Solvation Calculations within the CMDF FrameworkCMDF Framework
• Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an
• Nanotechnology 9 (1998) 184191. Printed in the UK PII: S0957-4484(98)90803-0 Energetics, structure, mechanical and
• pubs.acs.org/OrganometallicsPublished on Web 09/02/2009r 2009 American Chemical Society Organometallics 2009, 28, 52935304 5293
• Theor Chem Account (2008) 120:479489 DOI 10.1007/s00214-008-0440-9
• J. A m Cl7em. Soc. 1995, 117, 6287-6291 6287 Design and Synthesis of a New Peptide Recognizing a Specific
• Rigidity-Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene
• Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart-Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model
• Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene
• Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center
• pubs.acs.org/OrganometallicsPublished on Web 12/03/2010r 2010 American Chemical Society Organometallics 2010, 29, 68016815 6801
• Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
• This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 169181 169 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 169181
• Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111) Jonathan E. Mueller,
• Catalysis Today 157 (2010) 7176 Contents lists available at ScienceDirect
• DOI: 10.1002/cphc.201000528 Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex
• Bimetallic Reductive Elimination from Dinuclear Pd(III) David C. Powers,
• Contact Resistance for "End-Contacted" Metal-Graphene and Metal-Nanotube Interfaces from Quantum Mechanics
• Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment
• Published on Web Date: September 20, 2010 r 2010 American Chemical Society 2946 DOI: 10.1021/jz100889u |J. Phys. Chem. Lett. 2010, 1, 29462950
• Ultra-elastic and inelastic impact of Cu nanoparticles L.B. Han a,d
• Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations
• Alkylgold complexes by the intramolecular aminoauration of unactivated Rebecca L. LaLonde,a
• Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane
• Time dependent behavior of a localized electron at a heterojunction boundary of graphene
• Gold Catalysis DOI: 10.1002/anie.201002739
• Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry
• Water adsorption on stepped ZnO surfaces from MD simulation David Raymand a
• Generalized valence bond wave functions in quantum Monte Carlo Amos G. Andersona
• This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
• Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
• Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling
• Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride Obaidur Rahaman,
• Stoddart-Heath [2]Rotaxane Molecular Switch Made Simple: A Density Functional Theory Study on Model Junction Devices
• Oxidation of Thiol Anchor Groups in Molecular Junction Devices: A Density Functional Theory Study
• Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers
• Self-assembly of carbon nanotubes into two-dimensional geometries using DNA
• Equilibrium 2 H fractionations in organic molecules.
• Equilibrium 2 H fractionations in organic molecules
• The dynamics of highly excited electronic systems: Applications of the electron force field
• doi:10.1152/ajpgi.00257.2009 298:63-73, 2010. First published Sep 17, 2009;Am J Physiol Gastrointest Liver Physiol
• ISSN 0306-0012 Chemical Society Reviews
• Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts
• Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface Jonathan E. Mueller, Adri C. T. van Duin,
• On the Impact of Steric and Electronic Properties of Ligands on
• Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
• Parametrization of a reactive force field for aluminum hydride J. G. O. Ojwang,1,2,a
• First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors Shu-Hao Wen,,
• Partitioning of Poly(amidoamine) Dendrimers between n-Octanol and
• Explanation of the Colossal Detonation Sensitivity of Silicon Pentaerythritol Tetranitrate (Si-PETN) Explosive
• Mechanisms of Base Selection by Human Single-stranded Selective Monofunctional Uracil-DNA Glycosylase*
• Conformational Analysis of Olefin-Carbene Ruthenium Metathesis Diego Benitez, Ekaterina Tkatchouk, and William A. Goddard III*
• Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of
• CH activation in strongly acidic media. The co-catalytic effect of the reaction mediumw
• Subscriber access provided by Caltech Library Services Journal of the American Chemical Society is published by the American Chemical
• Subscriber access provided by Caltech Library Services The Journal of Physical Chemistry A is published by the American Chemical
• Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field
• Subscriber access provided by Caltech Library Services Organometallics is published by the American Chemical Society. 1155 Sixteenth
• Subscriber access provided by Caltech Library Services Organometallics is published by the American Chemical Society. 1155 Sixteenth
• Relevance of cis-and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2RuQCHR)w
• Subscriber access provided by Caltech Library Services The Journal of Physical Chemistry B is published by the American Chemical
• Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH
• ORIGINAL PAPER Structures, Mechanisms, and Kinetics of Selective Ammoxidation
• Subscriber access provided by Caltech Library Services Journal of the American Chemical Society is published by the American Chemical
• Relevance of cis-and trans-dichloride Ru intermediates in Grubbs-II olef... http://www.rsc.org/delivery/_ArticleLinking/ArticleLinking.cfm?Journa... 1 of 6 11/10/2008 1:41 PM
• Lancifodilactone G: Insights about an Unusually Stable Enol
• Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Vyacheslav S. Bryantsev, Mamadou S. Diallo,, and William A. Goddard III*,
• Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field
• Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians
• Peptide-Nanowire Hybrid Materials for Selective Sensing of Small Molecules
• Modeling the sorption dynamics of NaH using a reactive force field J. G. O. Ojwang,1,a
• ADDITIONS AND CORRECTIONS 2007, Volume 111B
• 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim phys. stat. sol. (RRL) 1, No. 6, 253255 (2007) / DOI 10.1002/pssr.200701168
• Prediction of the 3D structure of rat MrgA G protein-coupled receptor and identification of its binding site
• Wax Inhibition by Comb-like Polymers: Support of the Incorporation-Perturbation Mechanism from Molecular Dynamics Simulations
• Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations
• Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
• The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands
• Dendritic Anion Hosts: Perchlorate Uptake by G5-NH2
• Computer Physics Communications 177 (2007) 298306 www.elsevier.com/locate/cpc
• Chiral plaquette polaron theory of cuprate superconductivity Jamil Tahir-Kheli* and William A. Goddard III
• Pd-Mediated Activation of Molecular Oxygen: Pd(0) versus Direct Insertion
• Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors
• Origin of static friction and its relationship to adhesion at the atomic scale Qing Zhang,1 Yue Qi,2 Louis G. Hector, Jr.,2 Tahir Cagin,1 and William A. Goddard III1
• pKa Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson-Boltzmann Continuum Solvent Model
• Efficiency of -Tunneling in [2]Rotaxane Molecular Electronic Switches Yong-Hoon Kim*, and William A. Goddard, III
• Linking Molecular Switches to Platinum Electrodes Studied with DFT Timo Jacob*
• Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands
• Functional selectivity of dopamine D1 receptor agonists in regulating the fate of internalized receptors
• Mechanical and Transport Properties of the Poly(ethylene oxide)-Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations
• Solvent Quality Changes the Structure of G8 PAMAM Dendrimer, a Disagreement with Some Experimental Interpretations
• Strong configurational dependence of elastic properties for a binary model metallic glass
• DOI: 10.1002/cmdc.200600047 The Predicted 3D Structures of the Human M1
• Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4-di-tert-butyl-2,2-Bipyridine Complex
• Exploring the Molecular Mechanism for Color Distinction in Humans Rene J. Trabanino, Nagarajan Vaidehi, and William A. Goddard, III*
• Sulfation patterns of glycosaminoglycans encode molecular recognition and activity
• Erratum: Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure
• Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes
• Facile Functionalization of a Metal Carbon Bond by O-Atom Transfer Brian L. Conley, Somesh K. Ganesh, Jason M. Gonzales, William J. Tenn, III,
• First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices
• DOI: 10.1002/cphc.200500613 Water Formation on Pt and Pt-based Alloys: A
• Journal of Molecular Catalysis A: Chemical 251 (2006) 823 Design and study of homogeneous catalysts for the selective,
• Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations
• Possible performance improvement in 2catenane molecular electronic switches
• Inaccessibility of -Hydride Elimination from -OH Functional Groups in Wacker-Type Oxidation
• Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron
• Hydrovinylation of Olefins Catalyzed by an Iridium Complex via CH Activation
• CH Activation with an O-Donor Iridium-Methoxo Complex William J. Tenn, III, Kenneth J. H. Young, Gaurav Bhalla, Jonas Oxgaard,
• Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH,,,O-and OH,,,O-Hydrogen Bonding through Conformational Analysis of 4-Amino-4-oxobutanoate
• The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development
• Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper
• A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases
• Influence of the Carbon Nanotube Probe Tilt Angle on the Effective Probe Stiffness and Image Quality in Tapping-Mode Atomic Force Microscopy
• The Isomerization Equilibrium between Cis and Trans Chloride Ruthenium Olefin Metathesis Catalysts from Quantum Mechanics Calculations
• Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C-H Activation Studies with Benzene
• Aminomethanol water elimination: Theoretical examination Michael T. Feldmanna
• Microscopic Mechanism of Water Diffusion in Glucose Glasses Valeria Molinero and William A. Goddard III
• Anti-Markovnikov Hydroarylation of Unactivated Olefins Catalyzed by a Bis-tropolonato Iridium(III)
• Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube Sang Soo Han, Jeung Ku Kang, and Hyuck Mo Leea
• Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Frechet Polyaryl Ethereal Dendrimer and Linear PTFE
• Dendrimer Enhanced Ultrafiltration. 1. Recovery of Cu(II) from Aqueous
• An extended hybrid density functional ,,X3LYP... with improved descriptions of nonbond interactions and thermodynamic properties
• Journal of Coordination Chemistry Vol. 58, No. 1, 10 January 2005, 4145
• Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies
• Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces Hongbin Yu, Lauren J. Webb, Ryan S. Ries, Santiago D. Solares, William A. Goddard III,*
• Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117
• Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory
• Hildebrand and Hansen Solubility Parameters from Molecular Dynamics with Applications to Electronic Nose
• The MPSim-Dock Hierarchical Docking Algorithm: Application to the Eight Trypsin Inhibitor Cocrystals
• Assessment of Handy-Cohen Optimized Exchange Density Functional (OPTX) Xin Xu, and William A. Goddard III
• Homogeneous Catalysis Selective Oxidation of Methane to Methanol
• Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)
• The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems
• Selectivity and specificity of substrate binding in methionyl-tRNA synthetase
• Molecular Dynamics Study of a Surfactant-Mediated Decane-Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate
• Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)
• Thermodynamic Properties of Multifunctional Oxygenates in
• Adsorption of Atomic H and O on the (111) Surface of Pt3Ni Alloys Timo Jacob and William A. Goddard, III*
• Chem. Senses 29: 269290, 2004 DOI: 10.1093/chemse/bjh030 Chemical Senses vol. 29 no. 4 Oxford University Press 2004; all rights reserved.
• Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation
• Chemisorption of atomic oxygen on Pt(1 1 1) and Pt/Ni(1 1 1) surfaces Timo Jacob, Boris V. Merinov, William A. Goddard III *
• Mechanism of Ru(II)-Catalyzed Olefin Insertion and C-H Activation from Quantum Chemical Studies
• Criteria for formation of metallic glasses: The role of atomic size ratio Hyon-Jee Lee
• The Source of Helicity in Perfluorinated N-Alkanes Seung Soon Jang, Mario Blanco, and William A. Goddard III
• Interaction of E. coli Outer-Membrane Protein A with Sugars on the Receptors of the Brain Microvascular
• Sugar, water and free volume networks in concentrated sucrose solutions
• Quantum mechanicalrapid prototyping applied to methane activation Richard P. Muller, Dean M. Philipp, and William A. Goddard III
• Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study
• Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD
• Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H7 in solution
• Prediction of structure and function of G protein-coupled receptors
• The ReaxFF PolarizableReactiveForce Fields for Molecular Dynamics Simulationof
• An NMR and Quantum Mechanical Investigation of Solvent Effects on Conformational Equilibria of Butanedinitrile
• Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for
• The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism
• Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen
• Stability and Thermodynamics of the PtCl2 Type Catalyst for Activating Methane to Methanol: A
• PII S0016-7037(01)00739-6 Thermochemistry of silicic acid deprotonation: Comparison of gas-phase and solvated DFT
• Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers
• Chelators for Radioimmunotherapy: I. NMR and Ab Initio Calculation Studies on 1,4,7,10-Tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and
• Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities
• Stabilization of Coiled-Coil Peptide Domains by Introduction of Trifluoroleucine Yi Tang, Giovanna Ghirlanda, Nagarajan Vaidehi, Jeremy Kua, Daniel T. Mainz, William A. Goddard III,
• Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor
• Thermal conductivity of diamond and related materials from molecular dynamics simulations
• Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water
• Nanotechnology 11 (2000) 8588. Printed in the UK PII: S0957-4484(00)12238-X QM(DFT) and MD studies on formation
• Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-m(CH3)m with n ) 1, 2, 3 and m e n on Pt, Ir,
• Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations
• Effects of Molecular Geometry on the STM Image Contrast of Methyl-and Bromo-Substituted Alkanes and Alkanols on Graphite
• COMMUNICATION First Principles Prediction of Protein Folding Rates
• Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol
• Nanotechnology 10 (1999) 263268. Printed in the UK PII: S0957-4484(99)01334-3 Studies of fullerenes and carbon
• Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X ) F, Cl, Br, I): Ab Initio Hyotcherl Ihee, Ahmed H. Zewail, and William A. Goddard III*,
• Research Communications Poly(amidoamine) Dendrimers: A
• Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins
• Chemisorption of Organics on Platinum. 2. Chemisorption of C2Hx and CHx on Pt(111) Jeremy Kua and William A. Goddard III*
• Conformational Equilibria of -Alanine and Related Compounds as Studied by NMR Spectroscopy
• Substrate Assistance in the Mechanism of Family 18 Chitinases: Theoretical Studies of Potential
• Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors Ersan Demiralp and William A. Goddard III*
• Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors
• Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite: A Systematic Functional Group Approach
• Generalized generalized gradient approximation: An improved density-functional theory for accurate orbital eigenvalues
• The continuous configurational Boltzmann biased direct Monte Carlo method for free energy properties of polymer chains
• MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation) Ersan Demiralp, Siddharth Dasgupta, and William A. Goddard III*
• VOLUME 78, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 10 FEBRUARY 1997 Nonthermally Accessible Phase for CO on the Si(100) Surface
• Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters Sunder Ramachandran,, Bao-Liang Tsai, Mario Blanco, Huey Chen, Yongchun Tang, and
• Crystal Structures and Properties of Nylon Polymers from Siddharth Dasgupta,*, Willis B. Hammond, and William A. Goddard III*,
• Constant Temperature Constrained Molecular Dynamics: The Newton-Euler Inverse Mass Operator Method
• Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam Ching-Hwa Kiang,*,, William A. Goddard, III, Robert Beyers, and Donald S. Bethune
• Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization?
• protein Science (1995), 4:2019-2031. Cambridge University Press. Printed in the USA. Copyright 0 1995 The Protein Society
• First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory
• 6340 J. Phys. Chem. 1995, 99, 6340-6346 Experimental and Theoretical Studies of Co(CH&+ with x = 1-4
• J. Phys. Chem. 1994, 98, 9781-9785 9781 Ab Initio and Semiempirical Electronic Structural Studies on
• Pseudospectral contracted configuration valence bond reference
• 1870 Organometallics 1994,13,1870-1877 Mechanism and Energetics for Dehydrogenation of Methane
• The valence-bond charge-transfer-exciton model for predicting nonlinear optical properties (hyperpolarizabilities and saturation length)
• J. Am. Chem. SOC.1994,116, 1481-1489 1481 Theoretical Studies of Ziegler-Natta Catalysis: Structural
• A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions
• PhysicalChemistryThe Journalof 0 Copyright 1993 by the American Chemical Society VOLUME 97, NUMBER 42, OCTOBER 21,1993
• 5238 J. Phys. Chem. 1993,97, 5238-5245 Molecular Complexes of Small Alkanes with Co+
• 48 J. Am. Chem. SOC.1992, 114, 48-51 Singlet-Triplet Gaps in Substituted Carbenes CXY (X, Y =
• The Hessian biased force field for silicon nitride ceramics: Predictions of thermodynamic and mechanical properties for CX-and @S&N4
• J. Phys. Chem. 1990, 94, 6963-6969 6963 Singlet-Triplet Energy Gaps in Chlorine-Substituted Methylenes and Silylenest
• 7320 J. Phys. Chem. 1989, 93, 7320-7327 Acceleration of Convergence for Lattlce Sums
• J. Am. Chem. SOC.1989, 111, 2339-2341 2339 Starburst Dendrimers. 5. Molecular Shape Control
• 5828 J. Phys. Chem. 1988, 92, 5828-5832 Phase Transitions In Polymethylene Single Chains from Monte Carlo Simulated
• corresponds exactly to the standard 6-31lG(d,p) basis set. For smaller basis-set correlated calculations, it may often be
• 98 Organometallics 1988,7, 98-105 portant difference in chemical reactivity between Fe-
• 5580 J. Am. Chem. SOC.1987, 109, 5580-5583 or ionic bonding. This allows all spin couplings (different VB
• J. Am. Chem. Soc. 1987, 109, 5573-5580 5573 correct metal state splitting.
• O F T H E A M E R I C A N C H E M I C A L S O C I E T Y 0 Copyright 1987 by the American Chemical Society
• Downloaded 29 Jun 2007 to 131.215.26.209. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 29 Jun 2007 to 131.215.26.209. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp
• J. Phys. Chem. 1987, 91, 2607-2626 2607 that the yield of matrix-trapped excess electrons in D 2 0is larger
• J. Am. Chem. SOC.1986, 108, 6115-6128 6115 Theoretical Studies of Oxidative Addition and Reductive
• 582 J. Am. Chem. SOC.1986, 108, 582-584 Theoretical Studies of Transition-Metal Hydrides. 1. Bond
• Downloaded 29 Jun 2007 to 131.215.26.209. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 29 Jun 2007 to 131.215.26.209. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp
• O F T H E A M E R I C A N CHEMICAL S O C I E T Y Q Copyright 1985 by fheAmerican Chemical Society
• JOURNAL OF THI: ELECTROCHEMICAL SDCIETY SOLID'STATE SCIENCE JULY
• J. Phys. Chem. 1984, 88, 1485-1490 1485 ponents have been attributed to a fast, nonergodic decomposition
• 308 J. Am. Chem. SOC.1984, 106, 308-311 the homogeneous and heterogeneous cases, we find
• J. Am. Chem. SOC.1982, 104, 3287-3294 3287 (61) For example, for I we estimate the following fundamental frequencies
• J. Am. Chem. SOC.1982, 104, 297-299 297 The intercalator free fingerprints of Rsa I and Bgl I show all
• J. Phys. Chem. 1981, 85, 2607-2611 2607 to relate the concentrations to each other absolutely.
• PhysicalChemistryThe Journal of Registered in US.Patent Office 0 Copyright, 1981, by the American Chemical Society
• for the analogous molecular reaction, eq 3. Acknowledgmentis made to the donors of the Petroleum Re-
• Casewit, Goddard / Thermochemistry of trans-Diimide and I,I-Diazene 4051 Thermochemistry of trans-Diimide and 1,l-Diazene.
• J O U R N A L O F T H E AMERICAN CHEMICAL S O C I E T Y
• 7180 Journal of the American Chemical Society / 100:23 / November 8, 1978 Table 11. Correlation Matrix X 100 for Geometrical Parameters of Tetrabromoformaldazine"
• Upton, Goddard (10) J. W. Mclver, Acc. Chem. Res., 7,72(1974);J. Am. Chem. Soc.,97,3632
• 1338 Journal of the American Chemical Society / 100:5 / March I , I978 (19) W. J. Hehre,R. Ditchfield,L. Radom, and J. A. Pople,J. Am. Chem. SOC.,
• Electronic States of Trimethy1enemethanela James H. Davidband William A. Goddard III*
• MSC 2008 Research Conference Materials and Process Simulation Center (MSC)
• CMDF August 23, 2005CMDF August 23, 2005GODDARD/CaltechGODDARD/Caltech 1 Welcome to California,
• Markus J. Buehler Materials and Process Simulation Center (MSC)
• Coupling ReaxFF and DREIDING toCoupling ReaxFF and DREIDING to Model Enzymatic ReactionsModel Enzymatic Reactions
• Thermoelectric Properties Modeling of Bi2Te3 Seungwon Lee and Paul von Allmen
• A Fast and Accurate Analytical Method for the Computation of Solvent Effects
• Development and Implementation of Ab Initio Quantum Chemistry Techniques for Application
• Materials and Process Simulation Center (M/C 139-74) California Institute of Technology
• Published on Web Date: April 01, 2010 r 2010 American Chemical Society 1290 DOI: 10.1021/jz100265k |J. Phys. Chem. Lett. 2010, 1, 12901295
• FRONTIERS ARTICLE The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature
• Silicon Nanowires as Highly Efficient Thermoelectric Materials Supplementary Information (Experiment)
• 7 SEPTEMBER 2007 VOL 317 SCIENCE www.sciencemag.org1318 MEETINGBRIEFS>>
• First Principles Calculation of pKa Values for 5-Substituted Uracils Yun Hee Jang, Lawrence C. Sowers, Tahir C agin, and William A. Goddard III*,
• Reply to ``Comment on `Phase diagram of MgO from density-functional theory and molecular-dynamics simulations' ''
• Materials Science and Engineering A309310 (2001) 133137 Molecular dynamics simulations of 1/2 a 1 1 1 screw dislocation in Ta
• Materials Science and Engineering A309310 (2001) 156159 Large scale atomistic simulations of screw dislocation structure,
• The MS-Q Force Field for Clay Minerals: Application to Oil Production Sungu Hwang, Mario Blanco, Ersan Demiralp, Tahir Cagin, and William A. Goddard, III*
• Melting and crystallization in Ni nanoclusters: The mesoscale regime Yue Qi and Tahir C agin
• Presented at the 27th Leeds-Lyon Symposium on Tribology, Tribological Research: From Model Experiment to Industrial Problems: Mechanics, Materials Science, Physico-chemistry Lyon,
• Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors
• Nanotechnology 11 (2000) 6569. Printed in the UK PII: S0957-4484(00)12237-8 Thermal conductivity of carbon
• Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni
• Journal of Nanoparticle Research 1: 5169, 1999. 1999 Kluwer Academic Publishers. Printed in the Netherlands.
• VOLUME 82, NUMBER 14 P H Y S I C A L R E V I E W L E T T E R S 5 APRIL 1999 Strain Rate Induced Amorphization in Metallic Nanowires
• Nanotechnology 9 (1998) 143152. Printed in the UK PII: S0957-4484(98)90795-4 Molecular mechanics and molecular
• Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box
• Chapter 1 Introduction 1.1 Molecular Simulations
• Appendix D Ewald Summation D.1 Introduction
• Appendix F Molecular Dynamics F.1 Introduction
• Chapter 2 Molecular Dynamics 2.1 Introduction
• Chapter 5 Methods for studying diffusion in Polymers: Greenfield and Theodoroui
• J. Chem. Phys. Diffusion of Gases in Amorphous Polymers
• Appendix D. Macro language for Mpsim. When the program starts the defaults are as if the following MACRO has just
• Appendix F Residence time extraction algorithm F.1 Algorithm Idea
• 10024 J. Am. Chem. SOC.1992, 114, 10024-10039 showing that bonding capabilities of silylene, germylene, and
• Engineering Bacteria for Production of Rhamnolipid as an Agent for Enhanced
• ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems Sam Cheung, Wei-Qiao Deng, Adri C. T. van Duin, and William A. Goddard III*
• pubs.acs.org/Organometallics Published on Web 01/26/2010 r 2010 American Chemical Society 742 Organometallics 2010, 29, 742756
• Concurrent Resonance Calculations Introduction and Description of Program
• 3-D Structural Modeling of Humic Acids through Experimental
• Lithium-Doped Metal-Organic Frameworks for Reversible H2 Storage at Ambient Temperature
• Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations
• Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Jason M. Keith, Robert J. Nielsen, Jonas Oxgaard, and William A. Goddard III*
• This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
• Modeling Oil-Mineral Interactions Sungu Hwang, Mario Blanco, and William A. Goddard, III
• The role of electrostatic interactions in enantioselective separation was demonstrated. Enantioselective separation of N-
• Nanotechnology 10 (1999) 278284. Printed in the UK PII: S0957-4484(99)01164-2 Simulation and experiments on
• Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation Francesco Faglioni, Mario Blanco, William A. Goddard, III,* and Dennis Saunders
• Electronic States of Aminonitrene (1,l-Diazine). A Study of the Endwise Bonding of Dinitrogenla
• PUBLICATIONS BY AGUSTIN J. COLUSSI 161 ANIONS DRAMATICALLY ENHANCE PROTON TRANSFER ACROSS WATER INTERFACES (with H. Mishra,
• IEEE ELECTRON DEVICE LETTERS, VOL. 31, NO. 9, SEPTEMBER 2010 1047 A Molecular-Rotor Device for Nonvolatile
• A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by
• 9730 J. Am. Chem. SOC.1994,116, 9730-9732 Electronic Structures of Halogenated Porphyrins
• Chapter 3 Energetics and Structures of Single-Walled Carbon Nano Toroids
• Room temperature negative differential resistance of a monolayer molecular rotor device
• 4470 J. Phys. Chem. 1987, 91, 4410-4476 change is the greatest. Indeed, in that orientation the C3hydroxyl
• Evidence of hexatic phase formation in two-dimensional Lennard-Jones binary arrays W. M. Keck Laboratory, Mail Stop 138-78, California Institute of Technology, Pasadena, California 91125
• Diffusion in amorphous media Mihail S.Iotov
• pubs.acs.org/OrganometallicsPublished on Web 10/29/2010r 2010 American Chemical Society Organometallics 2010, 29, 64596472 6459
• Downloaded 29 Jun 2007 to 131.215.26.209. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 29 Jun 2007 to 131.215.26.209. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp
• Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic,
• Excited Electron Dynamics Modeling of Warm Dense Matter Julius T. Su and William A. Goddard III
• Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory Francois Lorant* and Francoise Behar
• Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model
• Protein Fold Determination from Sparse Distance Restraints: The Restrained Generic Protein Direct Monte Carlo Method
• Ab Initio Studies On Phase Behavior of Barium Titanate Mustafa Uludogan1
• Published: February 24, 2011 r 2011 American Chemical Society 572 dx.doi.org/10.1021/jz101753e |J. Phys. Chem. Lett. 2011, 2, 572576
• Substituent Effects and Nearly Degenerate Transition States: Rational Design of Substrates for the Tandem Wolff-Cope Reaction
• Published: February 07, 2011 r 2011 American Chemical Society 420 dx.doi.org/10.1021/ci100375b |J. Chem. Inf. Model. 2011, 51, 420433
• Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design
• A theoretical study of the conversion of gas phase methanediol to formaldehyde
• Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional
• The Parallel and Distributed Algorithms This chapter contains a brief review of both parallel and distributed computing,
• Calculation of Mechanical, Thermodynamic and Transport Properties of Metalic Glass formers
• 9/28/98 9:58:58 am, Journal of Non-Crystalline Solids MOLECULAR DYNAMICS SIMULATION OF VITREOUS SILICA STRUCTURES
• Mechanism of C-F Reductive Elimination from Palladium(IV) Fluorides [J. Am. Chem. Soc. 2010,
• NanoStnmtured Materials, Vol. 9. pp. 53-61, 1997 Elsevier Science Lid
• Mechanisms of Single-Walled Carbon Nanotube Probe-Sample Multistability in Tapping Mode AFM Imaging
• Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations
• Acceleration of Nucleophilic CH Activation by Strongly Basic Solvents Brian G. Hashiguchi,
• Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances
• 2010 Macmillan Publishers Limited. All rights reserved. Highly stable tetrathiafulvalene radical dimers in
• Melting and crystallization in Ni nanoclusters: The mesoscale regime Yue Qi and Tahir C agin
• Appendix B Non-bonded Force Fields B.1 Introduction
• The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling
• Downloaded 07 May 2004 to 131.215.16.37. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 07 May 2004 to 131.215.16.37. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/c
• J. Am. Chem. SOC.1990, 112, 7179-7 189 7179 Theoretical Study of Transition-Metal Hydrides. 5. HfH+
• Efficient Algorithm for ``On-the-Fly'' Error Analysis of Local or Distributed Serially Correlated Data
• Structure of polyamidoamide dendrimers up to limiting generations: A mesoscale description
• Conduction properties of the organic superconductor -,,BEDT-TTF...2Cu,,NCS...2 based on Hubbardunrestricted-Hartree-Fock band calculations
• Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu,,001... from quantum mechanical calculations
• Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces
• Proc. Natl. Acad. Sci. USA Vol. 96, pp. 25962601, March 1999
• Nanopores of carbon nanotubes as practical hydrogen storage media Sang Soo Han, Hyun Seok Kim, Kyu Sung Han, Jai Young Lee,
• Thermal conductivity of diamond and related materials from molecular dynamics simulations
• Appendix E. Command line interface to the diffusion analysis The sources for those utilities are available under /ul/iotov/xgd on the MSC computers.
• Inequivalence of equivalent bonds: Symmetry breaking in Co(CH,)$ Jason K. Perry and William A. Goddard III
• 2009 Macmillan Publishers Limited. All rights reserved. A bonding model for gold(I) carbene complexes
• 6612 J. Phys. Chem. 1994,98, 6612-6618 Catalytic Synthesis of Single-LayerCarbon Nanotubes with a Wide Range of Diameters
• Atomic simulations of kinetic friction and its velocity dependence at Al/Al and -Al2O3/ -Al2O3 interfaces
• IOP PUBLISHING NANOTECHNOLOGY Nanotechnology 19 (2008) 495203 (7pp) doi:10.1088/0957-4484/19/49/495203
• Solvent Effects on the Secondary Structures of Proteins Changmoon Park, Matt J. Carlson, and William A. Goddard, III*
• Phys. Rev. Lett. The MSQ Force Field for Ceramics; Application to the Quartz
• The Phase Diagram of MgO from Density Functional Theory and Molecular Dynamics Simulations
• Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers
• Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins
• 1262 J. Phys. Chem. 1984, 88, 1262-1268 Alkali Oxides. Analysis of Bonding and Explanation of the Reversal in Ordering of the
• Metal-Organic Frameworks Provide Large Negative Thermal Expansion Behavior Sang Soo Han and William A. Goddard III*
• First Principles Calculations of the pKa Values and Tautomers of Isoguanine and Xanthine
• Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption
• Predicted 3D structure for the human 2 adrenergic receptor and its binding site for agonists
• Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials Sang Soo Han,
• Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes
• Multiscale modeling and simulation methods with applications to dendritic polymers
• Published: February 16, 2011 r 2011 American Chemical Society 3722 dx.doi.org/10.1021/jp1114916 |J. Phys. Chem. C 2011, 115, 37223730
• New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for Transportation
• Subscriber access provided by Caltech Library Services The Journal of Physical Chemistry A is published by the American Chemical
• Simulation of Thermal Stability and Friction: A lubricant confined between Monolayers of Wear
• Theoretical Studies on VPI5. 3. The MSQ Force Field for Alu minophosphate Zeolites
• Application of the SelfAssembled Monolayer (SAM) Model to Dithio phosphate and Dithiocarbamate Engine Wear Inhibitors
• Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
• Stabilization of r-Helices by Dipole-Dipole Interactions within r-Helices Changmoon Park and William A. Goddard III*
• The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
• Prediction of the Size Distributions of Methanol-Ethanol Clusters Detected in VUV Laser/Time-of-Flight Mass Spectrometry
• Ligand-Field Excited States of Metal Hexacarbonyls Patrick Hummel, Jonas Oxgaard, William A. Goddard III, and Harry B. Gray*
• Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first
• Quantum Mechanics Calculations of the Thermodynamically Controlled Coverage and Structure of Alkyl Monolayers on Si(111) Surfaces
• Molecular Dynamics Simulations to Compute the Bulk Response of Amorphous PMMA
• Molecular dynamics simulations of supercooled liquid metals and glasses Hyon-Jee Leea,*
• Mechanisms of Auger-induced chemistry derived from wave packet dynamics
• Mechanistic Analysis of Iridium Heteroatom C-H Activation: Evidence for an Internal Electrophilic Substitution Mechanism
• Chapter 4 Suite of programs for diffusion simulation This chapters documents the suite of programs for analysis and visualization of the free
• Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical
• Faculty (PI) : William A. Goddard III Researcher: Hyungjun Kim
• William A. Goddard III Critical Points and Random Events That Shaped the Early Career of William A. Goddard III
• THE JOURNAL OF CHEMICAL PHYSICS 134, 114502 (2011) Thermodynamics of d-dimensional hard sphere fluids confined
• Published: February 10, 2011 r 2011 American Chemical Society 1241 dx.doi.org/10.1021/nl104227t |Nano Lett. 2011, 11, 12411246
• Multiscale modeling and simulation methods with applications to dendritic polymers
• Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite
• ManagerWorker-Based Model for the Parallelization of Quantum Monte Carlo on Heterogeneous
• Multimetal Oxide Catalysts DOI: 10.1002/anie.200902574
• 1352 J. Phys. Chem. 1988, 92, 1352-1365 of the S, state in place of the second C, value in eq 9. Note that
• Communicationsto the Editor 321 fessor R. R. Ernst, who also was kind enough to provide two
• Chlorination-Methylation of the Hydrogen-Terminated Silicon(111) Surface Can Induce a Stacking Fault in the Presence of Etch Pits
• CMDF2005 -Aug 23-24, 2005 Applied Cluster Computing Technologies group
• Intramolecular Hydrogen Bonding in Disubstituted Ethanes: General Considerations and Methodology in Quantum Mechanical Calculations of the Conformational Equilibria of
• Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular
• Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer
• Acknowledgements iv 1 Introduction 1
• Mechanism of Direct Molecular Oxygen Insertion in a Palladium(II)-Hydride Bond
• Chapter VII Results and Conclusions
• Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters
• An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational
• Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation Hyungjun Kim, Wei-Qiao Deng, and William A. Goddard, III*
• Downloaded 04 May 2004 to 193.48.255.141. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp Downloaded 04 May 2004 to 193.48.255.141. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp
• CMDF Workshop, Caltech, 05.08.23 Applied Cluster Computing Technologies Group Modeling thermal conductivity
• Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface
• Homogeneous Catalysis Selective Oxidation of Methane to Methanol
• Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors from ab Initio Quantum Chemistry
• ur goal at the Caltech Center for the Simulation of Dynamic Response in
• Antiferromagnetic band structure of La2CuO4: Becke-3Lee-Yang-Parr calculations Jason K. Perry,1,2
• Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite
• Definitive Band Gaps for Single-Wall Carbon Nanotubes Yuki Matsuda, Jamil Tahir-Kheli, and William A. Goddard III.*
• Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids Peter M. Kekenes-Huskey, Nagarajan Vaidehi, Wely B. Floriano, and William A. Goddard III*
• Universal properties of cuprate superconductors: Tc phase diagram, room-temperature thermopower, neutron spin resonance, and STM
• Cluster Phase Chemistry: Gas-Phase Reactions of Anionic Sodium Salts of Dicarboxylic Acid Clusters with Water Molecules
• Chem. Senses 29: 595616, 2004 doi:10.1093/chemse/bjh063 Chemical Senses vol. 29 no. 7 Oxford University Press 2004; all rights reserved.
• Dynamic behavior of fully solvated 2-adrenergic receptor, embedded in the membrane with bound
• J. Am. Chem. SOC.1986, 108, 347-348 347 kobsdindependent of the CO concentration. The results, which
• Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution
• Eur. Phys. J. B 66, 7579 (2008) DOI: 10.1140/epjb/e2008-00378-3 THE EUROPEAN
• Peroxone chemistry: Formation of H2O3 and ring-(HO2)(HO3) from O3 H2O2
• Journal of Computational Chemistry Fast Ewald Sums for General van der Waals Potentials
• Alloying Behavior of some FCC Transition Metals from Simulation
• The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a
• 2830 J. Am. Chem. Soc. 1986, 108, 2830-2837 Higginson and Marshal120determined that reaction 7 becomes
• Chapter 7 Molecular Dynamics Simulations of Fluoro Polymers
• A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled
• Proc. Natl. Acad. Sci. USA Vol. 95, pp. 42764281, April 1998
• analysis. Table I summarizes the kH/kD results. The first important conclusion is that epimers exhibit the
• Correlation Analysis of Chemical Bonds Terumasa Yamasaki
• 5616 J. Phys. Chem. 1987, 91, 5616-5623 (parent methane), 105633-27-0;6,109745-47-3;6 (parent methane),
• Transactions Dynamic Article Links
• Linear Artificial Molecular Muscles Yi Liu, Amar H. Flood, Paul A. Bonvallet,,| Scott A. Vignon, Brian H. Northrop,
• STRUCTFAST: Protein Sequence Remote Homology Detection and Alignment Using Novel Dynamic
• An Ab Initio Study of the Carboxylic Acid/Alkylamine Complex
• Published: May 17, 2011 r 2011 American Chemical Society 12586 dx.doi.org/10.1021/jp106048u |J. Phys. Chem. C 2011, 115, 1258612591
• Published: May 17, 2011 r 2011 American Chemical Society 9812 dx.doi.org/10.1021/ja200699v |J. Am. Chem. Soc. 2011, 133, 98129823
• Published: April 12, 2011 r 2011 American Chemical Society 8573 dx.doi.org/10.1021/jp106144p |J. Phys. Chem. C 2011, 115, 85738579
• Published: June 29, 2011 r 2011 American Chemical Society 1757 dx.doi.org/10.1021/jz200760n |J. Phys. Chem. Lett. 2011, 2, 17571760
• ORIGINAL PAPER Structures, Mechanisms, and Kinetics of Ammoxidation
• Published: May 04, 2011 r 2011 American Chemical Society 6534 dx.doi.org/10.1021/jp1104054 |J. Phys. Chem. B 2011, 115, 65346540
• GIRI ET AL. VOL. 5 ' NO. 5 ' 34563468 ' 2011 www.acsnano.org
• This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 98319838 9831 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 98319838
• Published: March 23, 2011 r 2011 American Chemical Society 5500 dx.doi.org/10.1021/ja200084a |J. Am. Chem. Soc. 2011, 133, 55005507
• This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
• Published: April 28, 2011 r 2011 American Chemical Society 5221 dx.doi.org/10.1021/jp202021s |J. Phys. Chem. A 2011, 115, 52215229
• Published: March 29, 2011 r 2011 American Chemical Society 2079 dx.doi.org/10.1021/om2002365 |Organometallics 2011, 30, 20792082
• Elucidating glycosaminoglycanproteinprotein interactions using carbohydrate microarray
• Entropy and the driving force for the filling of carbon nanotubes with water
• Dilute iota-and kappa-Carrageenan solutions with high viscosities in high salinity brines
• PUBLICATIONS BY AGUSTIN J. COLUSSI 162 DRY DEPOSITION OF GASEOUS ISOPRENE ON MILDLY ACIDIC SURFACES (with S. Enami, H. Mishra,
• Published: March 09, 2011 r 2011 American Chemical Society 4680 dx.doi.org/10.1021/ja110505r |J. Am. Chem. Soc. 2011, 133, 46804683
• proteinsSTRUCTURE O FUNCTION O BIOINFORMATICS Predicted structures of agonist and
• Published: April 21, 2011 r 2011 American Chemical Society 4941 dx.doi.org/10.1021/jp110435p |J. Phys. Chem. A 2011, 115, 49414950
• Supporting Information Surface and Electronic Properties of Hydrogen Terminated Si [001] Nanowires
• Corrigendum Corrigendum to ``Novel purine-based fluoroaryl-1,2,3-triazoles
• Published: May 16, 2011 r 2011 American Chemical Society 1893 dx.doi.org/10.1021/ct200211b |J. Chem. Theory Comput. 2011, 7, 18931901
• Journal of Molecular Catalysis A: Chemical 339 (2011) 1723 Contents lists available at ScienceDirect
• Appendix D Offaxis potential for hydrogen abstraction from constrained
• New Interatomic Potentials for Silica Ersan Demiralp, Tahir Cagin, Norman T. Huff*, William A. Goddard III Materials
• Chemistry 120a AY 96 Problem Set 8
• Chemistry 120a AY 96 Problem Set 7
• Chemistry 120a AY 9596 Problem Set 2 Distributed: Wed, October 4, 1995
• Molecular Dynamics Simulations of Silica Glass Ersan Demiralp 1 , Tahir
• Published: May 12, 2011 r 2011 American Chemical Society 1320 dx.doi.org/10.1021/jz200351m |J. Phys. Chem. Lett. 2011, 2, 13201323
• Published: May 24, 2011 r 2011 American Chemical Society 1417 dx.doi.org/10.1021/jz200453u |J. Phys. Chem. Lett. 2011, 2, 14171420
• Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions
• Abstract. We present a general approach for describing chemical processes (bond breaking and bond formation)
• Conformational analysis of aqueous pullulan oligomers: an effective computational approachq
• Published: July 24, 2011 r 2011 American Chemical Society 10315 dx.doi.org/10.1021/jp201496x |J. Phys. Chem. A 2011, 115, 1031510322
• Topics in Catalysis Vol. 15, No. 24, 2001 273 Selective oxidation and ammoxidation of propene on
• Surface Science 72 (1978) 645-677 0 North-Holland Publishing Company
• Journal of Computer-Aided Materials Design, 8: 193202, 2001. KLUWER/ESCOM
• r ; "1".' I ChemicalPhysicsLetters237 (1995)72-76
• GVB RP: A Reliable MCSCF Wave Function for Large Systems
• Chemical Physics 81 (19X3) 263-271 North-Holland Publishing Company
• bondwavcflmction -NormalIy atoms and molecules with two ekc-
• 1550 Organometallics 1989,8, 1550-1558 Structures and Reactivity of Neutral and Cationic Molybdenum
• High-temperature high-pressure phases of lithium from electron force field (eFF) quantum
• Surface Science 209 (1989) 243-289 North-Holland, Amsterdam
• Surface Science 110 (1981) L615-L618 North-Holland Publishing Company
• PHYSICAL REVIE% B VOLUME 22, NUMBER 6 15 SEPTEMBER 1980 Ab initio studies of the x-ray absorption edge in copper complexes.
• J. Am. Chem. SOC.1982, 104, 2719-2724 2719 reaction is afraction of the energy gap at the reactant end, and
• Surface Science 95 (1980) 391-402 0 North-Holland Publishing Company
• Journal of Molecular Catalysis A: Chemical 166 (2001) 313 Reactivity of methane mono-oxygenase, insights from
• Surface Science 149 (198.5) 341-348 North-Holland, Amsterdam
• MICHAEL R. HOFFMANN Division of Engineering and Applied Science
• 716 BARRY L. LUTZ rate of a" is dominated by nonoptical contributions to
• Volume 193, number 1,2,3 CHEMICAL PHYSICS LETTERS 22 May 1992 Optimal spline cutoffs
• JOURNAL OF CATALYSIS 92, 127-135 (1985) Oxidative Dehydrogenation of Methanol to Formaldehyde'
• Sigma-bond metathesis reactions of Sc(OCD3)2 with water, ethanol, and 1-propanol: measurements of equilibrium constants,
• 19th International Conference on Photochemical Conversion and Storage of Solar Energy
• International Journal of Mass Spectrometry and Ion Processes, 99 (1990) 213-222 Elsevier Science Publishers B.V., Amsterdam
• Journal of Computer-Aided Materials Design, 8: 233243, 2001. KLUWER/ESCOM
• PHYSICAL REVIEW B VOLUME 22, NUMBER 4 15 AUGUST 1980 Ab initio Hartree-Fock calculations of crystalline systems using full-symmetry analysis
• Surface Science 136 (1984) 41-58 North-Holland, Amsterdam
• 1 September 1995 ELSEVIER Chemical Physics Letters 242 (1995) 543-547
• Solid State Coninunications, Vol.22, pp. 413416, 1977. Pergamon Press. Printed in Great Britain. THE NEUTRAL VACANCY iN SILICON AND DIAMOND
• Chemical Physics 57 (1981) 2.53-259 North-Holland Publishing Company
• Methane Activation by Transition-Metal Oxides, MOx (M ) Cr, Mo, W; x ) 1, 2, 3) Xin Xu,# Francesco Faglioni, and William A. Goddard, III*
• Surface Science 75 (1978) 609-634 Q North-Holland Publishing Company
• 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228
• surface science ELSEVIER Surface Science 370 (1997) 209-231
• Solid State Communications, Vol.28, pp.501--504. 0038--1098/78/1115--0501 *02.00/0 Pergamon Press Ltd. 1978. Printed in Great Britain.
• Published: August 25, 2011 r 2011 American Chemical Society 4941 dx.doi.org/10.1021/om200542w |Organometallics 2011, 30, 49414948
• tiemica Thysics 53 (1980) 265-277 0 North-Holland Publishing Company
• Journal of Molecular Structure (Theochem), 163 (1988) 207-237 Elsevier Science Publishers B.V., Amsterdam -Printed in The Netherlands
• Journal of Molecular Catalysis A: Chemical 166 (2001) 135145 Methane partial oxidation in iron zeolites
• Thin Solid Films 395 (2001) 2935 0040-6090/01/$ -see front matter 2001 Elsevier Science B.V. All rights reserved.
• VOLUME 46, NUMBER 25 PHYSICAL REVIEW LETTERS 22 JUNE 1981 type of step boundary ([112]steps). There is no
• Journal of Non-CrystallineSolids75 (1985) 149-160 149 North-Holland,Amsterdam
• Mechanism of Atmospheric Photooxidation of Aromatics: A Theoretical Study Jean M. Andino, James N. Smith, Richard C. Flagan, William A. Goddard, III, and
• Published: August 25, 2011 r 2011 American Chemical Society 2326 dx.doi.org/10.1021/jz200916t |J. Phys. Chem. Lett. 2011, 2, 23262330
• Volume 97, number 4.5 CHEMKAL PHYSICS LETTERS RATES OF MOLECULAR DESOPTION FROM SOLID SURFACES
• Journal of Computer-Aided Materials Design, 8: 151159, 2001. KLUWER/ESCOM
• Published: August 03, 2011 r 2011 American Chemical Society 10181 dx.doi.org/10.1021/jp202059v |J. Phys. Chem. A 2011, 115, 1018110202
• 400 Surface Science 110 (1981) 400-414 North-Holland Publishing Company
• .Chemical Physics 23 (1977) 39-50 0 North-Holland Publishing Company
• Published: August 23, 2011 r 2011 American Chemical Society 14293 dx.doi.org/10.1021/ja2012627 |J. Am. Chem. Soc. 2011, 133, 1429314300
• 78 YSICAL REVIEW B VOLUME 18, NUMBER 6 15 SEPTEMBER 1978 Electronic states of silicon vacancy. I. Covalent statess'
• PHYSICAL REVIEW A VOLUME 16, NUMBER 4 OCTOBER 1977 The photodetachment cross section of the negative hydrogen ione
• Published: September 02, 2011 r 2011 American Chemical Society 11016 dx.doi.org/10.1021/jp201599t |J. Phys. Chem. A 2011, 115, 1101611022
• Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy
• Molecular Dynamics for Very Large Systems on Massively Parallel
• Published: September 15, 2011 r 2011 American Chemical Society 5088 dx.doi.org/10.1021/om1010512 |Organometallics 2011, 30, 50885094
• ELSEVIER Synthetic Metals 72 (1995) 297-299 SYliITH|Tli
• Chemical Physics 53 (1980~ 251-263 @ North-Holland Publishing Company
• Surface Science 115(1982) 553-568 Norm-polled Publishing Company
• Journal of Computer-Aided Materials Design, 8: 185192, 2001. KLUWER/ESCOM
• PHYSICAL REVIEW B VOLUME 46, NUMBER 5 1 AUGUST 1992-I Elementary excitations for the two-dimensional quantum Heisenberg antiferromagnet
• Journal of Computer-Aided Materials Design, 8: 117125, 2001. KLUWER/ESCOM
• Surface Science 144 (1984) 311-320 North-Holland, Amsterdam
• Journal of Computer-Aided Materials Design, 8: 127149, 2001. KLUWER/ESCOM
• Solid State Coumiunications, Vol. 23, pp. 907--910, 1977. Pergamon Press. Printed in Great Britain. THEORETICAL SrUDIES OF THE GEOMETRIES OF 0 AND S OVERLAYERS
• Published: September 06, 2011 r 2011 American Chemical Society 11575 dx.doi.org/10.1021/jp204682x |J. Phys. Chem. B 2011, 115, 1157511580
• 1. Infroductiou The electronic spectra oflinrar polymes I~avc bscn
• Volume 60, number 2 CHEMICALPHYSICSLETTERS 1 January1979 THE EXCITED ELECTRONIC STATES OF ALK4-2bW,S-l,3,5-HEXATRIENE *
• Surface Science 131 (1983) 221-238 North-Holland Publishing Company
• Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111)
• MATERIALS REPORTS Technical reports giving an overview of progress and challenges in areas of materials research will be included in this
• Published: October 12, 2011 r 2011 American Chemical Society 13852 dx.doi.org/10.1021/jp209541e |J. Phys. Chem. A 2011, 115, 1385213857
• Published: August 03, 2011 r 2011 American Chemical Society 13337 dx.doi.org/10.1021/ja200231v |J. Am. Chem. Soc. 2011, 133, 1333713348
• Shock-induced consolidation and spallation of Cu nanopowders L. Huang, W. Z. Han, Q. An, W. A. Goddard, and S. N. Luo
• Transactions Dynamic Article Links
• RAPID COMMUNICATIONS PHYSICAL REVIEW B 84, 220101(R) (2011)
• The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods
• Published: October 29, 2011 r 2011 American Chemical Society 3262 dx.doi.org/10.1021/ci200435b |J. Chem. Inf. Model. 2011, 51, 32623274
• A fast doubly hybrid density functional method close to chemical accuracy using a local
• PHYSICAL REVIEW B 85, 024107 (2012) Deformation and spallation of shocked Cu bicrystals with 3 coherent and
• Measurement of the ground-state distributions in bistable mechanically interlocked molecules using
• MOVIMIENTOS ESPACIAL DE CUERPOS RGIDOS Andrs Jaramillo Botero 1
• Published: October 21, 2011 r 2011 American Chemical Society 19857 dx.doi.org/10.1021/ja2074642 |J. Am. Chem. Soc. 2011, 133, 1985719863