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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

The journal of physical chemistry letters, 2015-12, Vol.6 (23), p.4767-4773

2015

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The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064107-064107

2015

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Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

The Journal of chemical physics, 2017-03, Vol.146 (11), p.114104-114104

2017

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Resolution of the Band Gap Prediction Problem for Materials Design

The journal of physical chemistry letters, 2016-04, Vol.7 (7), p.1198-1203

2016

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Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry

ACS nano, 2016-01, Vol.10 (1), p.957-966

2016

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Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (1), p.201-209

2017

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Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

The journal of physical chemistry. B, 2008-08, Vol.112 (32), p.9709-9719

2008

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Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (21), p.11444-11454

2019

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The quantum mechanics-based polarizable force field for water simulations

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174502-174502

2018

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ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (5), p.1040-1053

2008

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Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

The journal of physical chemistry letters, 2018-06, Vol.9 (11), p.3057-3061

2018

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Accurate Band Gaps for Semiconductors from Density Functional Theory

The journal of physical chemistry letters, 2011-02, Vol.2 (3), p.212-217

2011

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Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Nano letters, 2016-05, Vol.16 (5), p.3335-3340

2016

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Electronic Structure of IrO2: The Role of the Metal d Orbitals

Journal of physical chemistry. C, 2015-05, Vol.119 (21), p.11570-11577

2015

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Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles

The journal of physical chemistry letters, 2017-07, Vol.8 (14), p.3317-3320

2017

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Shear driven formation of nano-diamonds at sub-gigapascals and 300 K

Carbon (New York), 2019-05, Vol.146, p.364-368

2019

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Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2010-06, Vol.114 (24), p.8191-8198

2010

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The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Journal of materials chemistry. A, Materials for energy and sustainability, 2015-01, Vol.3 (10), p.5409-5419

2015

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Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (9), p.1740-1746

2009

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Solvation effects on the band edge positions of photocatalysts from first principles

Physical chemistry chemical physics : PCCP, 2015-11, Vol.17 (45), p.30499-30509

2015

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Molecular Dynamics Studies of Atomistically Determined Fibrillar Assemblies: Comparison of the Rippled β‑Sheet, Pleated β‑Sheet, and Herringbone Structures

The journal of physical chemistry letters, 2024-05, Vol.15 (17), p.4568-4574

2024

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Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials

Journal of chemical theory and computation, 2024-04, Vol.20 (7), p.2908-2920

2024

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Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides

The journal of physical chemistry letters, 2024-02, Vol.15 (7), p.1899-1907

2024

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Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.1016-1026

2009

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Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

Journal of physical chemistry. C, 2014-11, Vol.118 (46), p.27175-27181

2014

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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

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

Resolution of the Band Gap Prediction Problem for Materials Design

Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry

Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

The quantum mechanics-based polarizable force field for water simulations

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

Accurate Band Gaps for Semiconductors from Density Functional Theory

Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Electronic Structure of IrO2: The Role of the Metal d Orbitals

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles

Shear driven formation of nano-diamonds at sub-gigapascals and 300 K

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

Solvation effects on the band edge positions of photocatalysts from first principles

Molecular Dynamics Studies of Atomistically Determined Fibrillar Assemblies: Comparison of the Rippled β‑Sheet, Pleated β‑Sheet, and Herringbone Structures

Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials

Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

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