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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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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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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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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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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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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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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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A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments

The Journal of chemical physics, 2024-07, Vol.161 (1)

2024

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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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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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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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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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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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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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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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The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (4), p.2549-2557

2018

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Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (17), p.3339-3350

2024

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Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (4), p.2666-2673

2017

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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 High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (40), p.10619-10640

2009

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Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (3), p.2015-2022

2016

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In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074703-074703

2023

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A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)- block -poly(ε-caprolactone) (PEG- b -PCL) micelles

Physical chemistry chemical physics : PCCP, 2020-11, Vol.22 (41), p.24028-24040

2020

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Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (41), p.26098-26104

2018

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Excited electron dynamics modeling of warm dense matter

Physical review letters, 2007-11, Vol.99 (18), p.185003-185003, Article 185003

2007

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

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

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

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

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

The quantum mechanics-based polarizable force field for water simulations

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

A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments

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

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

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

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

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

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

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

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells

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 High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)- block -poly(ε-caprolactone) (PEG- b -PCL) micelles

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

Excited electron dynamics modeling of warm dense matter

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