Multi-criteria optimisation of molecular models of water using a reduced units approach.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00301
Abstract: Multi-criteria optimisation (MCO) is used to parametrise molecular models of water. The set of the best possible compromises between different objectives, the Pareto set, is determined. Calculating Pareto sets for optimisation problems involving molecular simulations… read more here.
Keywords: multi criteria; units approach; models water; water ... See more keywords