Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large
electrochemical windows, and remarkable variety, drawing much interest in energy storage …

Metallic zinc is an ideal anode due to its high theoretical capacity (820 mAh g− 1), low redox
potential (− 0.762 V versus the standard hydrogen electrode), high abundance and low …

Electrification of transportation and rising demand for grid energy storage continue to build
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …

Motivation: Molecular simulation has historically been a low-throughput technique, but faster
computers and increasing amounts of genomic and structural data are changing this by …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

A new software package, RASPA, for simulating adsorption and diffusion of molecules in
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …

We describe a highly optimized implementation of MPI domain decomposition in a GPU-
enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer …