Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Simulations comparing aluminum oxide models with differing amounts of corrugation demonstrate the significance of hydroxyl ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

A computational study published in the Journal of Molecular Liquids makes important contributions to the development of new, safe, high-performance batteries by investigating compounds that can be ...