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Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (16), p.3507-3520

Taylor, DeCarlos E

2013

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Blind test of density-functional-based methods on intermolecular interaction energies

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124105

2016

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Structural and electrical analysis of epitaxial 2D/3D vertical heterojunctions of monolayer MoS2 on GaN

Applied physics letters, 2017-07, Vol.111 (5)

2017

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Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study

Journal of applied physics, 2014-08, Vol.116 (5)

Taylor, DeCarlos E.

2014

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Shock Compression of Boron Carbide: A Quantum Mechanical Analysis

Journal of the American Ceramic Society, 2015-10, Vol.98 (10), p.3308-3318

2015

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Molecular dynamics simulation of the Hugoniot states of boron suboxide

Materials letters, 2017-02, Vol.188, p.331-333

Taylor, DeCarlos E.

2017

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A coarse-grain force field for RDX: Density dependent and energy conserving

The Journal of chemical physics, 2016-03, Vol.144 (10), p.104501-104501

2016

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Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

Molecular physics, 2017-03, Vol.115 (5), p.603-617

Taylor, DeCarlos E.

2017

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The effects of stoichiometry on the mechanical properties of icosahedral boron carbide under loading

Journal of physics. Condensed matter, 2012-12, Vol.24 (50), p.505402-505402

2012

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A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (37), p.16629-16636

2011

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Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A1 receptor agonist N6-cyclopentyladenosine

Computational biology and chemistry, 2018-08, Vol.75, p.74-81

2018

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Charge state switching of the divacancy defect in 4H-SiC

Physical review. B, 2018-12, Vol.98 (21), p.1

2018

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Surface Binding of Organophosphates on Silica: Comparing Experiment and Theory

Journal of physical chemistry. C, 2013-02, Vol.117 (6), p.2699-2708

2013

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Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS2 and GaN

2d materials, 2018-10, Vol.5 (4)

2018

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Binding of Small Molecules to a Silica Surface: Comparing Experimental and Theoretical Results

Journal of physical chemistry. C, 2011-12, Vol.115 (50), p.24734-24742

2011

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A Comparison of Primary and Secondary Hydrogen Abstraction from Organophosphates by Hydroxyl Radical

International journal of chemical kinetics, 2013-03, Vol.45 (3), p.187-201

2013

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Theoretical Methodology for Prediction of Tropospheric Oxidation of Dimethyl Phosphonate and Dimethyl Methylphosphonate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-03, Vol.115 (10), p.1946-1954

2011

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Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory

Journal of molecular structure, 2018-06, Vol.1162, p.45-53

2018

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A Pseudoatom Approach to Molecular Truncation: Application in ab Initio MBPT Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-05, Vol.110 (19), p.6279-6284

2006

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Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations

Computational materials science, 2007-05, Vol.39 (3), p.705-708

2007

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Blind test of density-functional-based methods on intermolecularinteraction energies

The Journal of chemical physics, 2016-09, Vol.145 (12)

2016

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Charge state switching of the divacancy defect in 4 H -SiC

Physical review. B, 2018-12, Vol.98 (21), Article 214107

2018

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Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A 1 receptor agonist N 6 -cyclopentyladenosine

Computational biology and chemistry, 2018-05, Vol.75, p.74

2018

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Quantum-Informed Multiscale M&S for Energetic Materials

Advances in Quantum Chemistry, 2014, Vol.69, p.171-219

2014

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Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS 2 and GaN

2d materials, 2018-08, Vol.5 (4), p.45016

2018

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Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

Blind test of density-functional-based methods on intermolecular interaction energies

Structural and electrical analysis of epitaxial 2D/3D vertical heterojunctions of monolayer MoS2 on GaN

Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study

Shock Compression of Boron Carbide: A Quantum Mechanical Analysis

Molecular dynamics simulation of the Hugoniot states of boron suboxide

A coarse-grain force field for RDX: Density dependent and energy conserving

Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

The effects of stoichiometry on the mechanical properties of icosahedral boron carbide under loading

A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A1 receptor agonist N6-cyclopentyladenosine

Charge state switching of the divacancy defect in 4H-SiC

Surface Binding of Organophosphates on Silica: Comparing Experiment and Theory

Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS2 and GaN

Binding of Small Molecules to a Silica Surface: Comparing Experimental and Theoretical Results

A Comparison of Primary and Secondary Hydrogen Abstraction from Organophosphates by Hydroxyl Radical

Theoretical Methodology for Prediction of Tropospheric Oxidation of Dimethyl Phosphonate and Dimethyl Methylphosphonate

Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory

A Pseudoatom Approach to Molecular Truncation: Application in ab Initio MBPT Methods

Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations

Blind test of density-functional-based methods on intermolecularinteraction energies

Charge state switching of the divacancy defect in 4 H -SiC

Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A 1 receptor agonist N 6 -cyclopentyladenosine

Quantum-Informed Multiscale M&S for Energetic Materials

Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS 2 and GaN

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