Webpages tagged with «Polarizable Force Field»

In a project led by Jonas Mikkelsen and Frank Jensen at Aarhus University in Denmark, Simen Reine and Thomas Bondo Pedersen have published a new paper on the decomposition of molecular polarizabilities from coupled-cluster and MCSCF theory into atomic charge flow and induced dipole contributions. The results may support improved parameterizations of polarizable force fields for molecular dynamics simulations.