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A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Journal of physics. Condensed matter, 2002-02, Vol.14 (4), p.783-802

2002

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Thermal transport in polyethylene and at polyethylene–diamond interfaces investigated using molecular dynamics simulation

Journal of physics. Condensed matter, 2009-02, Vol.21 (8), p.084219-084219 (8)

2009

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Thermal conductance across grain boundaries in diamond from molecular dynamics simulation

Journal of applied physics, 2007-09, Vol.102 (6), p.063503-063503-7

2007

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Tribological properties of carbon nanotube bundles predicted from atomistic simulations

Surface science, 2001-07, Vol.487 (1), p.87-96

2001

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A Combined Computational and Experimental Study of Ion-Beam Modification of Carbon Nanotube Bundles

The journal of physical chemistry. B, 2001-12, Vol.105 (51), p.12719-12725

2001

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Reduced atomic pair-interaction design (RAPID) model for simulations of proteins

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064102-064102

2013

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Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics

Journal of molecular modeling, 2011-11, Vol.17 (11), p.2883-2893

2011

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Effects of Unique Ion Chemistry on Thin-Film Growth by Plasma-Surface Interactions

Proceedings of the National Academy of Sciences - PNAS, 2000-01, Vol.97 (1), p.23-27

2000

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A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Journal of physics. Condensed matter, 2004-10, Vol.16 (41), p.7261-7275

2004

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Chemical functionalization of carbon nanotubes through energetic radical collisions

Physical review. B, Condensed matter, 2000-06, Vol.61 (24), p.R16343-R16346

2000

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Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-08, Vol.110 (30), p.9451-9458

2006

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Effect of polyatomic ion structure on thin-film growth: Experiments and molecular dynamics simulations

Journal of applied physics, 2000-11, Vol.88 (9), p.5004-5016

2000

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Density functional theory and QT atoms-in-molecules study on the hydration of CuI and AgI ions and sulfides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-03, Vol.109 (8), p.1548-1558

2005

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Effect of filling on the compressibility of carbon nanotubes: predictions from molecular dynamics simulations

Journal of nanoscience and nanotechnology, 2005-04, Vol.5 (4), p.536

2005

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Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S) n Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-04, Vol.107 (16), p.2890-2897

2003

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Study of angular influence of C 3 H 5 + ion deposition on polystyrene surfaces using molecular dynamics simulations

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2002-03, Vol.20 (2), p.564-568

2002

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Study of angular influence of C sub(3)H super(+) sub(5) ion deposition on polystyrene surfaces using molecular dynamics simulations

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2002-01, Vol.20 (2), p.564-568

2002

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Study of angular influence of C3H5+ ion deposition on polystyrene surfaces using molecular dynamics simulations

Journal of vacuum science & technology. A, Vacuum, surfaces, and films, 2002-03, Vol.20 (2), p.564-568

2002

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An ab Initio and AIM Study on the Molecular Structure and Stability of Small Cu x S y - Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (42), p.8949-8954

2003

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Compression of carbon nanotubes filled with C60, CH4, or Ne: predictions from molecular dynamics simulations

Physical review letters, 2002-05, Vol.88 (20), p.205505-205505

2002

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Compression of Carbon Nanotubes Filled with C 60 , CH 4 , or Ne: Predictions from Molecular Dynamics Simulations

Physical review letters, 2002-05, Vol.88 (20), Article 205505

2002

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Mechanical and Tribological Properties of Carbon Nanotubes Investigated with Atomistic Simulations

MRS proceedings, 2000, Vol.633, Article A17.3

2000

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Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation: Special Issue on Computational Methodologies for Designing Materials

Journal of physics. Condensed matter, 2009, Vol.21 (8)

2009

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Comparison of growth of hydrocarbon thin films by molecular-beam and cluster-beam deposition: atomistic simulations

Thin solid films, 2001-01, Vol.381 (1), p.73-83

2001

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An ab Initio and AIM Study on the Molecular Structure and Stability of Small CuxSy- Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (42), p.8949-8954

2003

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A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Thermal transport in polyethylene and at polyethylene–diamond interfaces investigated using molecular dynamics simulation

Thermal conductance across grain boundaries in diamond from molecular dynamics simulation

Tribological properties of carbon nanotube bundles predicted from atomistic simulations

A Combined Computational and Experimental Study of Ion-Beam Modification of Carbon Nanotube Bundles

Reduced atomic pair-interaction design (RAPID) model for simulations of proteins

Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics

Effects of Unique Ion Chemistry on Thin-Film Growth by Plasma-Surface Interactions

A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Chemical functionalization of carbon nanotubes through energetic radical collisions

Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study

Effect of polyatomic ion structure on thin-film growth: Experiments and molecular dynamics simulations

Density functional theory and QT atoms-in-molecules study on the hydration of CuI and AgI ions and sulfides

Effect of filling on the compressibility of carbon nanotubes: predictions from molecular dynamics simulations

Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S) n Clusters

Study of angular influence of C 3 H 5 + ion deposition on polystyrene surfaces using molecular dynamics simulations

Study of angular influence of C sub(3)H super(+) sub(5) ion deposition on polystyrene surfaces using molecular dynamics simulations

Study of angular influence of C3H5+ ion deposition on polystyrene surfaces using molecular dynamics simulations

An ab Initio and AIM Study on the Molecular Structure and Stability of Small Cu x S y - Clusters

Compression of carbon nanotubes filled with C60, CH4, or Ne: predictions from molecular dynamics simulations

Compression of Carbon Nanotubes Filled with C 60 , CH 4 , or Ne: Predictions from Molecular Dynamics Simulations

Mechanical and Tribological Properties of Carbon Nanotubes Investigated with Atomistic Simulations

Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation: Special Issue on Computational Methodologies for Designing Materials

Comparison of growth of hydrocarbon thin films by molecular-beam and cluster-beam deposition: atomistic simulations

An ab Initio and AIM Study on the Molecular Structure and Stability of Small CuxSy- Clusters

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