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Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions

Chemical science (Cambridge), 2019-06, Vol.1 (24), p.691-698

2019

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United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Physical chemistry chemical physics : PCCP, 2023-03, Vol.25 (13), p.9669-9684

2023

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High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

Physical review letters, 2020-05, Vol.124 (20), p.1-206002, Article 206002

2020

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The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation

Journal of physical chemistry. C, 2022-02, Vol.126 (7), p.3743-3755

2022

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A Hotspot’s Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics

The journal of physical chemistry letters, 2021-03, Vol.12 (11), p.2756-2762

2021

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Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

Journal of physical chemistry. C, 2021-09, Vol.125 (37), p.20570-20582

2021

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Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy

The journal of physical chemistry letters, 2022-07, Vol.13 (29), p.6657-6663

2022

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Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene

Journal of physical chemistry. C, 2021-10, Vol.125 (41), p.22747-22765

2021

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Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects

Journal of physical chemistry. C, 2019-09, Vol.123 (36), p.21969-21981

2019

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Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations

The journal of physical chemistry. B, 2018-12, Vol.122 (50), p.12201-12210

2018

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Polymer degradation through chemical change: a quantum-based test of inferred reactions in irradiated polydimethylsiloxane

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (14), p.8142-8157

2022

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Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2207-2218

2018

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A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.463-473

2021

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Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

The journal of physical chemistry. B, 2024-03, Vol.128 (12), p.2955-2971

2024

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Anisotropic Hydrolysis Susceptibility in Deformed Polydimethylsiloxanes

The journal of physical chemistry. B, 2019-09, Vol.123 (37), p.7926-7935

2019

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A molecular dynamics simulation study of thermal conductivity anisotropy in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)

Modelling and simulation in materials science and engineering, 2020-03, Vol.28 (2), p.25008

2020

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Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-03, Vol.125 (8), p.1766-1777

2021

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Predicted viscosity of liquid HMX up to 40 GPa

Propellants, explosives, pyrotechnics, 2023-09, Vol.48 (9)

2023

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Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

The Journal of chemical physics, 2013-08, Vol.139 (7), p.074503-074503

2013

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Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Propellants, explosives, pyrotechnics, 2022-08, Vol.47 (8), p.n/a

2022

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Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals

The Journal of chemical physics, 2014-11, Vol.141 (18), p.184501-184501

2014

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Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5117-5124

2022

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Anisotropic Relaxation of Idealized Hot Spots in Crystalline 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB)

Journal of physical chemistry. C, 2016-08, Vol.120 (31), p.17214-17223

2016

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Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading

ACS applied materials & interfaces, 2024-05, Vol.16 (19), p.25445-25461

2024

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High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (50), p.10580-10591

2020

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Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions

United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation

A Hotspot’s Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene

Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects

Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations

Polymer degradation through chemical change: a quantum-based test of inferred reactions in irradiated polydimethylsiloxane

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

Anisotropic Hydrolysis Susceptibility in Deformed Polydimethylsiloxanes

A molecular dynamics simulation study of thermal conductivity anisotropy in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)

Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

Predicted viscosity of liquid HMX up to 40 GPa

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals

Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Anisotropic Relaxation of Idealized Hot Spots in Crystalline 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB)

Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

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