Research

JCCcover

"Pablo García-Risueño started his work on this subject when doing his PhD at the institute."

 

The problem of the electrostatic potential is almost ubiquituous in chemical and atomic/molecular simulations. In this paper just published at the Journal of Computational Chemistry (and appearing at its front cover), Pablo García-Risueno et al. present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. This work may enable more accurate and efficient simulations, helping scientists to tackle many new systems.