Atomistic Mechanisms Underlying Selectivities in C 1 and C 2 Products from Electrochemical Reduction of CO on Cu(111)
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journal
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December 2016 |
A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations
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journal
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February 2014 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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journal
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December 1992 |
Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance
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journal
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August 2017 |
Van der Waals density functionals applied to solids
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journal
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May 2011 |
Charge equilibration for molecular dynamics simulations
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journal
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April 1991 |
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids
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journal
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March 2017 |
Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
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journal
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May 1997 |
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
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journal
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February 2008 |
Chemical accuracy for the van der Waals density functional
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journal
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December 2009 |
Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface
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journal
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August 2014 |
Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study
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journal
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November 2011 |
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
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journal
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February 2017 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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journal
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February 2009 |
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
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journal
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May 2006 |
Numerical Study of the Size-Dependent Melting Mechanisms of Nickel Nanoclusters
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journal
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January 2009 |
Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations
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journal
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October 2010 |
Reactive Force Field Study of Li/C Systems for Electrical Energy Storage
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journal
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April 2015 |
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
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journal
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March 2009 |
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
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journal
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November 2011 |
Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion
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journal
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June 2014 |
Mechanisms of Auger-induced chemistry derived from wave packet dynamics
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journal
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January 2009 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility
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journal
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August 2015 |
Shock-Induced Localized Amorphization in Boron Carbide
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journal
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March 2003 |
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)
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journal
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January 2012 |
Development of a ReaxFF potential for Pd/O and application to palladium oxide formation
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journal
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July 2013 |
Temperature-accelerated dynamics for simulation of infrequent events
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journal
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June 2000 |
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
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journal
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August 2014 |
Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential
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journal
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July 2014 |
Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments
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journal
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September 2010 |
Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
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journal
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June 2004 |
Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements
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journal
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November 2017 |
Higher-accuracy van der Waals density functional
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journal
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August 2010 |
Accelerated molecular dynamics with the bond-boost method
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journal
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September 2003 |
Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric
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journal
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October 2006 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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journal
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October 2001 |
Hypervelocity Impact Effect of Molecules from Enceladus’ Plume and Titan’s Upper Atmosphere on NASA’s Cassini Spectrometer from Reactive Dynamics Simulation
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journal
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November 2012 |
Van der Waals Density Functional for General Geometries
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journal
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June 2004 |
Reaction Mechanisms for the Electrochemical Reduction of CO 2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
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journal
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October 2016 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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journal
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January 2006 |
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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journal
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August 2009 |
Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu–Zr–Al
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journal
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October 2012 |
Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials
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journal
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December 2011 |
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
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journal
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January 2016 |
Escaping free-energy minima
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journal
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September 2002 |
General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide
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journal
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March 2014 |
Micro-craters in aluminum foils: Implications for dust particles from comet Wild 2 on NASA's Stardust spacecraft
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journal
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December 2008 |
Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field
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journal
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December 2011 |
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
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journal
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November 2015 |
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
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journal
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August 2020 |
Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
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journal
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March 2020 |
Chemical accuracy for the van der Waals density functional
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preprint
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January 2009 |
Van der Waals density functionals applied to solids
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text
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January 2011 |