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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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Silicon nanowires as efficient thermoelectric materials

Nature, 2008-01, Vol.451 (7175), p.168-171

2008

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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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Atomistic explanation of shear-induced amorphous band formation in boron carbide

Physical review letters, 2014-08, Vol.113 (9), p.095501-095501, Article 095501

2014

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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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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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Novel family of chiral-based topological insulators: elemental tellurium under strain

Physical review letters, 2013-04, Vol.110 (17), p.176401-176401, Article 176401

2013

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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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Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility

Physical review letters, 2015-09, Vol.115 (10), p.105501-105501, Article 105501

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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Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide

Physical review letters, 2018-10, Vol.121 (14), p.145504-145504, Article 145504

2018

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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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Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels

Nanoscale, 2023-12, Vol.15 (48), p.1979-19716

2023

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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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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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Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (1), p.169-181

2011

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General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1426-1439

2014

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Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching

Nano letters, 2023-04, Vol.23 (8), p.3476-3483

2023

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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

Silicon nanowires as efficient thermoelectric materials

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

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

Atomistic explanation of shear-induced amorphous band formation in boron carbide

Resolution of the Band Gap Prediction Problem for Materials Design

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

Novel family of chiral-based topological insulators: elemental tellurium under strain

Accurate Band Gaps for Semiconductors from Density Functional Theory

Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility

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

Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide

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

Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels

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

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

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching

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