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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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Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Journal of the American Chemical Society, 2005-05, Vol.127 (19), p.7192-7202

2005

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Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Journal of physical chemistry. C, 2008-09, Vol.112 (37), p.14645-14654

2008

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ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo₃VOx Catalyst

Angewandte Chemie (International ed.), 2009-09, Vol.48 (41), p.7630-7634

2009

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Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations

Journal of physical chemistry. C, 2007-11, Vol.111 (44), p.16405-16415

2007

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ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Catalysis today, 2010-11, Vol.157 (1), p.71-76

2010

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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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Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey

Organic & biomolecular chemistry, 2009-01, Vol.7 (24), p.5255-5258

2009

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Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster

Journal of physical chemistry. C, 2007-04, Vol.111 (13), p.5115-5127

2007

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Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

Topics in catalysis, 2008-11, Vol.50 (1-4), p.2-18

2008

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Lancifodilactone G: Insights about an Unusually Stable Enol

Journal of organic chemistry, 2008-09, Vol.73 (17), p.6853-6856

2008

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The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst

Angewandte Chemie International Edition, 2009-09, Vol.48 (41), p.7630-7634

2009

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ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Catalysis today, 2010-11, Vol.157 (1-4)

2010

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Hydrogen Molecule Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (15), p.3143-3152

2004

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Selecting weak bonding sites: effect of a methyl group in the acetylene–polyyne interaction

Chemical physics letters, 2005-02, Vol.402 (4), p.329-334

2005

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Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V 4 O 10 Cluster

Journal of physical chemistry. C, 2007-04, Vol.111 (13), p.5115-5127

2007

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Pinwheel binding of hydrogen molecules to acetylene

Chemical physics letters, 2004-12, Vol.400 (1), p.153-157

2004

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Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Journal of physical chemistry. C, 2008-09, Vol.112 (37), p.8886-8886

2008

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The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst

Angewandte Chemie, 2009-09, Vol.121 (41), p.7766-7770

2009

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The Slippery Sliding Interaction of Acetylene with Polyynes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-09, Vol.106 (35), p.8117-8123

2002

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Diacetylene's weak bonding to acetylene clusters

Theoretical chemistry accounts, 2003-09, Vol.110 (2), p.100-104

2003

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The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

Angewandte Chemie, 2009-09, Vol.121 (41), p.7766-7770

2009

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Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x

Topics in catalysis, 2006-07, Vol.38 (1-3), Article 93

2006

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Ab initio and model investigation of acetylene clustering around hydrogen cyanide

Chemical physics letters, 2003-05, Vol.373 (1), p.8-14

2003

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The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: application to the Mo(3)VO(x) catalyst

Angewandte Chemie International Edition, 2009, Vol.48 (41), p.7630-7634

2009

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ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo₃VOx Catalyst

Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations

ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey

Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

Lancifodilactone G: Insights about an Unusually Stable Enol

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst

ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Hydrogen Molecule Clusters

Selecting weak bonding sites: effect of a methyl group in the acetylene–polyyne interaction

Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V 4 O 10 Cluster

Pinwheel binding of hydrogen molecules to acetylene

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst

The Slippery Sliding Interaction of Acetylene with Polyynes

Diacetylene's weak bonding to acetylene clusters

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x

Ab initio and model investigation of acetylene clustering around hydrogen cyanide

The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: application to the Mo(3)VO(x) catalyst

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