2 papers
cond-mat.soft2020
Molecular modeling of aqueous electrolytes at interfaces: effects of long-range dispersion forces and of ionic charge rescaling
Guillaume Le Breton, Laurent Joly
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) pot…
physics.comp-ph2019
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade +31
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of…