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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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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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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 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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Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124117-124117

2017

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The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

The Journal of chemical physics, 2003-12, Vol.119 (22), p.11792-11805

2003

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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

The Journal of chemical physics, 2019-10, Vol.151 (15), p.154111-154111

2019

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Thermal decomposition of RDX from reactive molecular dynamics

The Journal of chemical physics, 2005-02, Vol.122 (5), p.54502-54502

2005

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First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

The Journal of chemical physics, 2015-05, Vol.142 (17), p.174703-174703

2015

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Annealing kinetics of electrodeposited lithium dendrites

The Journal of chemical physics, 2015-10, Vol.143 (13), p.134701-134701

2015

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The dynamics of highly excited electronic systems: Applications of the electron force field

The Journal of chemical physics, 2009-12, Vol.131 (24), p.244501-244501-20

2009

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Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

The Journal of chemical physics, 2020-01, Vol.152 (3), p.031101-031101

2020

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Structure of polyamidoamide dendrimers up to limiting generations:A mesoscale description

The Journal of chemical physics, 2009-04, Vol.130 (14), p.144902-144902-10

2009

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Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094701-094701

2014

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Parametrization of a reactive force field for aluminum hydride

The Journal of chemical physics, 2009-07, Vol.131 (4), p.044501-044501-13

2009

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Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation

The Journal of chemical physics, 2021-05, Vol.154 (19), p.194702-194702

2021

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Modeling the sorption dynamics of NaH using a reactive force field

The Journal of chemical physics, 2008-04, Vol.128 (16), p.164714-164714-9

2008

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Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite

The Journal of chemical physics, 2010-10, Vol.133 (13), p.134114-134114

2010

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Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14704-14704

2005

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Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

The Journal of chemical physics, 2008-12, Vol.129 (24), p.244506-244506

2008

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Thermodynamics of d -dimensional hard sphere fluids confined to micropores

The Journal of chemical physics, 2011-03, Vol.134 (11), p.114502-114502-11

2011

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The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems

The Journal of chemical physics, 2004-09, Vol.121 (9), p.4068-4082

2004

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Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

The Journal of chemical physics, 2005-09, Vol.123 (11), p.114704-114704-7

2005

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An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14105-14105

2005

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

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

The quantum mechanics-based polarizable force field for water simulations

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

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

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Thermal decomposition of RDX from reactive molecular dynamics

First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

Annealing kinetics of electrodeposited lithium dendrites

The dynamics of highly excited electronic systems: Applications of the electron force field

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

Structure of polyamidoamide dendrimers up to limiting generations:A mesoscale description

Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

Parametrization of a reactive force field for aluminum hydride

Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation

Modeling the sorption dynamics of NaH using a reactive force field

Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

Thermodynamics of d -dimensional hard sphere fluids confined to micropores

The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

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