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Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide

Journal of physical chemistry. C, 2020-05, Vol.124 (18), p.9787-9794

2020

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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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Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

Journal of physical chemistry. C, 2015-01, Vol.119 (4), p.2196-2207

2015

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Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics

Journal of the American Chemical Society, 2021-10, Vol.143 (41), p.16960-16975

2021

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Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms

Journal of the American Chemical Society, 2014-03, Vol.136 (11), p.4192-4200

2014

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Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

Journal of physical chemistry. C, 2014-11, Vol.118 (46), p.27175-27181

2014

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Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity

Journal of physical chemistry. C, 2014-12, Vol.118 (51), p.30202-30208

2014

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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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The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Journal of materials chemistry. A, Materials for energy and sustainability, 2015-01, Vol.3 (10), p.5409-5419

2015

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Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation

Journal of physical chemistry. C, 2013-12, Vol.117 (50), p.26551-26561

2013

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Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

The journal of physical chemistry. B, 2009-10, Vol.113 (40), p.13142-13151

2009

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Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations

ACS applied materials & interfaces, 2022-02, Vol.14 (4), p.5257-5264

2022

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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

The Journal of chemical physics, 2019-10, Vol.151 (15), p.154111-154111

2019

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Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

The journal of physical chemistry letters, 2019-08, Vol.10 (16), p.4577-4586

2019

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High-Energy-Density Material with Magnetically Modulated Ignition

Journal of the American Chemical Society, 2024-02, Vol.146 (7), p.4500-4507

2024

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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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First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations

Journal of physical chemistry. C, 2013-10, Vol.117 (41), p.21043-21054

2013

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Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (3), p.2015-2022

2016

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Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

Journal of physical chemistry. C, 2012-05, Vol.116 (18), p.10198-10206

2012

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Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface

Advanced energy materials, 2023-01, Vol.13 (3), p.n/a

2023

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Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (6), p.3953-3969

2018

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Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

The Journal of chemical physics, 2020-01, Vol.152 (3), p.031101-031101

2020

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Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

JACS Au, 2024-04, Vol.4 (4), p.1605-1614

2024

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Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface

Journal of physical chemistry. C, 2014-08, Vol.118 (34), p.19918-19928

2014

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Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics

Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity

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 co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

High-Energy-Density Material with Magnetically Modulated Ignition

Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF

First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations

Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface

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