Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

(2017) Brian C Barnes et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

A coarse-grain force field for RDX: Density dependent and energy conserving

(2016) Joshua D. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots

(2015) Kaushik L. Joshi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms

(2014) James P. Larentzos et al.   COMPUTER PHYSICS COMMUNICATIONS

Kokkos: Enabling manycore performance portability through polymorphic memory access patterns

(2014) H. Carter Edwards et al.   JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

(2014) John K. Brennan et al.   Journal of Physical Chemistry Letters

Techniques for Solving Stiff Chemical Kinetics on Graphical Processing Units

(2013) Christopher P. Stone et al.   JOURNAL OF PROPULSION AND POWER

Classical Reactive Molecular Dynamics Implementations: State of the Art

(2012) Karim Farah et al.   CHEMPHYSCHEM

The heterogeneous multiscale method

(2012) Assyr Abdulle et al.   ACTA NUMERICA

Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms

(2011) Martin Lísal et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A