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Extending the accuracy of the SNAP interatomic potential form

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241721-241721

2018

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Performance and Cost Assessment of Machine Learning Interatomic Potentials

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (4), p.731-745

2020

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General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

The Journal of chemical physics, 2009-10, Vol.131 (15), p.154107-154107-6

2009

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Computational aspects of many-body potentials

MRS bulletin, 2012-05, Vol.37 (5), p.513-521

2012

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Educating Character Through the Arts

1, 2023

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A constant-time kinetic Monte Carlo algorithm for simulation of large biochemical reaction networks

The Journal of chemical physics, 2008-05, Vol.128 (20), p.205101-205101-8

2008

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Training data selection for accuracy and transferability of interatomic potentials

npj computational materials, 2022-09, Vol.8 (1), p.1-9, Article 189

2022

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Predicting electronic structures at any length scale with machine learning

npj computational materials, 2023-06, Vol.9 (1), p.115-10, Article 115

2023

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Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate

The journal of physical chemistry. B, 2013-01, Vol.117 (3), p.928-936

2013

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Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics

npj computational materials, 2021-09, Vol.7 (1), p.1-12, Article 153

2021

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Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

The Journal of chemical physics, 2020-08, Vol.153 (7), p.074705-074705

2020

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Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

Computer physics communications, 2023-05, Vol.286 (C), p.108674, Article 108674

2023

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Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts

Industrial & engineering chemistry research, 2010-01, Vol.49 (2), p.559-571

2010

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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Computer physics communications, 2022-02, Vol.271 (C), p.108171, Article 108171

2022

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Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-02, Vol.118 (8), p.1469-1478

2014

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The Value of Character-Based Judgement in the Professional Domain

Journal of business ethics, 2021-03, Vol.169 (2), p.293-308

2021

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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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Water desorption from rapidly-heated metal oxide surfaces-first principles, molecular dynamics, and the Temkin isotherm

Journal of physics. Condensed matter, 2018-11, Vol.30 (46), p.465002-465002

2018

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Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing

Modelling and simulation in materials science and engineering, 2023-07, Vol.31 (5), p.55001

2023

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Theory of persistent, p-type, metallic conduction in c-GeTe

Journal of physics. Condensed matter, 2005-08, Vol.17 (32), p.L329-L335

2005

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Extreme Metastability of Diamond and its Transformation to the BC8 Post-Diamond Phase of Carbon

The journal of physical chemistry letters, 2024-02, Vol.15 (4), p.1152-1160

2024

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Effect of Strain History on Stress and Permanent Set in Cross-Linking Networks: A Molecular Dynamics Study

Macromolecules, 2004-07, Vol.37 (14), p.5468-5473

2004

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Enhanced densification under shock compression in porous silicon

Physical review. B, Condensed matter and materials physics, 2014-10, Vol.90 (13), Article 134311

2014

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Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

Applied physics letters, 2010-02, Vol.96 (8), p.081918-081918-3

2010

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Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void

Journal of physics. Conference series, 2014-01, Vol.500 (17), p.172009-6

2014

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Extending the accuracy of the SNAP interatomic potential form

Performance and Cost Assessment of Machine Learning Interatomic Potentials

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

Computational aspects of many-body potentials

Educating Character Through the Arts

A constant-time kinetic Monte Carlo algorithm for simulation of large biochemical reaction networks

Training data selection for accuracy and transferability of interatomic potentials

Predicting electronic structures at any length scale with machine learning

Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate

Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

The Value of Character-Based Judgement in the Professional Domain

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

Water desorption from rapidly-heated metal oxide surfaces-first principles, molecular dynamics, and the Temkin isotherm

Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing

Theory of persistent, p-type, metallic conduction in c-GeTe

Extreme Metastability of Diamond and its Transformation to the BC8 Post-Diamond Phase of Carbon

Effect of Strain History on Stress and Permanent Set in Cross-Linking Networks: A Molecular Dynamics Study

Enhanced densification under shock compression in porous silicon

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void

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