We present a variational implementation of the Verlet algorithm for molecular dynamics which is both conceptually and computationally attractive. Given an approximate path, this...
Molecular dynamics are computed for a model SN2 reaction Cl−+CH3Cl→ClCH3+Cl− in water and are found to be strongly dependent on the instantaneous local configuration of the solv...
We present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules. The method is based on Hill...
h-index: Number of publications with at least h citations each.