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

Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model

(2016) Michael S. Sellers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Smoothed dissipative particle dynamics with angular momentum conservation

(2015) Kathrin Müller et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA

(2015) S. Y. Mashayak et al.   PLoS One

Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study

(2014) DeCarlos E. Taylor   JOURNAL OF APPLIED PHYSICS

Local density dependent potential for compressible mesoparticles

(2014) Gérôme Faure et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-scale coarse-graining of non-conservative interactions in molecular liquids

(2014) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

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

Recent advances in Many Body Dissipative Particles Dynamics simulations of liquid-vapor interfaces

(2013) Aziz Ghoufi et al.   EUROPEAN PHYSICAL JOURNAL E

Microscopic derivation of particle-based coarse-grained dynamics

(2013) Sergei Izvekov   JOURNAL OF CHEMICAL PHYSICS

No-go theorem in many-body dissipative particle dynamics

(2013) Patrick B. Warren   PHYSICAL REVIEW E

Structure-based coarse-graining in liquid slabs

(2012) Mara Jochum et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Towards an understanding of many-particle effects in hydrophobic association in methane solutions

(2011) Sergei Izvekov   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials

(2011) Lanyuan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of High-Pressure Phases in RDX

(2011) Lynn B. Munday et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

(2011) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals

(2010) K. J. Ramos et al.   JOURNAL OF APPLIED PHYSICS

Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading

(2010) M. J. Cawkwell et al.   JOURNAL OF APPLIED PHYSICS

The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

(2010) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining

(2010) Lanyuan Lu et al.   Journal of Chemical Theory and Computation

Direct construction of mesoscopic models from microscopic simulations

(2010) Huan Lei et al.   PHYSICAL REVIEW E

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Shock-induced transformations in crystalline RDX: A uniaxial constant-stress Hugoniostat molecular dynamics simulation study

(2009) Dmitry Bedrov et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles

(2009) Rafal Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hierarchical modeling of polymer permeation

(2009) Dominik Fritz et al.   Soft Matter

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations

(2008) M. J. Cawkwell et al.   PHYSICAL REVIEW B

Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

(2007) Christoph Junghans et al.   Soft Matter