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

Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity

(2014) Philippe Ungerer et al.   ENERGY & FUELS

Exponential-six potential scaling for the calculation of free energies in molecular simulations

(2014) Michael S. Sellers et al.   MOLECULAR PHYSICS

Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids

(2014) Yong Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Free energy calculations for molecular solids using GROMACS

(2013) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

A comparison of methods for melting point calculation using molecular dynamics simulations

(2012) Yong Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS

(2012) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of High-Pressure Phases in RDX

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

Free energy calculations for a flexible water model

(2011) Scott Habershon et al.   PHYSICAL CHEMISTRY CHEMICAL 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

Phase Diagram of Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals at High Pressures and Temperatures

(2010) Zbigniew A. Dreger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Saivenkataraman Jayaraman et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

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

Constant entropy sampling and release waves of shock compressions

(2009) Jean-Bernard Maillet et al.   PHYSICAL REVIEW E

Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins

(2008) E. G. Noya 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

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS