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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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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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ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (40), p.11016-11022
2011
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Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (17), p.3339-3350
2024
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Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (40), p.10619-10640
2009
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Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-05, Vol.115 (19), p.4941-4950
2011
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Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFFCHO-S22 Force Field for C/H/O Systems with Enhanced Accuracy
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-06, Vol.128 (25), p.5065-5076
2024
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Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-09, Vol.112 (38), p.9104-9112
2008
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Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (35), p.9507-9514
2010
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Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (34), p.9559-9567
2009
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Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (15), p.3918-3925
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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Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (2), p.639-645
2018
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Polarizable Charge Equilibration Model for Transition-Metal Elements
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-12, Vol.122 (48), p.9350-9358
2018
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Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-10, Vol.114 (40), p.10824-10833
2010
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Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (36), p.10181-10202
2011
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Bonding Properties of the Water Dimer:  A Comparative Study of Density Functional Theories
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-03, Vol.108 (12), p.2305-2313
2004
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Design of Covalent Organic Frameworks for Methane Storage
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (47), p.13852-13857
2011
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Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-01, Vol.109 (3), p.493-499
2005
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Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (22), p.5714-5722
2015
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pKa Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (20), p.4422-4430
2007
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Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-11, Vol.108 (47), p.10518-10526
2004
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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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Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (37), p.10315-10322
2011
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ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (45), p.11414-11422
2008
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