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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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Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

The journal of physical chemistry letters, 2019-10, Vol.10 (20), p.6267-6273

2019

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Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

The journal of physical chemistry letters, 2012-02, Vol.3 (3), p.360-363

2012

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Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-06, Vol.113 (25), p.6891-6894

2009

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Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (7), p.1392-1402

2008

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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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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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Molecular simulation study of the c(4×2) superlattice structure of alkanethiol self-assembled monolayers on Au(111)

The Journal of chemical physics, 2002-10, Vol.117 (15), p.7342-7349

2002

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Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X = F, Cl, Br, I): Ab Initio Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-08, Vol.103 (33), p.6638-6649

1999

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Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (43), p.8128-8131

1997

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Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-01, Vol.101 (1), p.83-89

1997

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The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors

Chemical physics letters, 2009-04, Vol.472 (4), p.153-165

2009

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Solvent Effects on the Secondary Structures of Proteins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (11), p.2498-2503

2000

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Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-04, Vol.102 (14), p.2466-2471

1998

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Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (11), p.2221-2229

2000

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Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (11), p.2508-2524

2000

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Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations

The Journal of chemical physics, 2003-07, Vol.119 (3), p.1843-1854

2003

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Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

The Journal of chemical physics, 2001-09, Vol.115 (12), p.5620-5624

2001

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New predictions for singlet-triplet gaps of substituted carbenes

Journal of physical chemistry (1952), 1987-08, Vol.91 (18), p.4651-4652

1987

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Hessian-biased force fields from combining theory and experiment

The Journal of chemical physics, 1989-06, Vol.90 (12), p.7207-7215

1989

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Pseudospectral contracted configuration interaction from a generalized valence bond reference

The Journal of chemical physics, 1994-08, Vol.101 (4), p.2986-2994

1994

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Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes

The Journal of chemical physics, 1990-10, Vol.93 (7), p.4986-4993

1990

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Optimal spline cutoffs for Coulomb and van der Waals interactions

Chemical physics letters, 1992-05, Vol.193 (1), p.197-201

1992

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Electron correlation, basis sets, and the methylene singlet-triplet gap

The Journal of chemical physics, 1987-01, Vol.86 (2), p.862-865

1987

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A theoretical study of collision induced desorption spectroscopy from Si(111) surfaces

The Journal of chemical physics, 1986-02, Vol.84 (4), p.2408-2420

1986

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The quantum mechanics-based polarizable force field for water simulations

Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

Modeling the sorption dynamics of NaH using a reactive force field

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

Molecular simulation study of the c(4×2) superlattice structure of alkanethiol self-assembled monolayers on Au(111)

Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X = F, Cl, Br, I): Ab Initio Studies

Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors

Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors

Solvent Effects on the Secondary Structures of Proteins

Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors

Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts

Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors

Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations

Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

New predictions for singlet-triplet gaps of substituted carbenes

Hessian-biased force fields from combining theory and experiment

Pseudospectral contracted configuration interaction from a generalized valence bond reference

Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes

Optimal spline cutoffs for Coulomb and van der Waals interactions

Electron correlation, basis sets, and the methylene singlet-triplet gap

A theoretical study of collision induced desorption spectroscopy from Si(111) surfaces

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