Capturing Crystal Shape Evolution from Molecular Simulations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00944
Abstract: A simple and efficient algorithm for tracking shape evolution of small-molecule organic crystals during molecular simulations is described. It is based on the reconstruction of a crystal surface from molecular coordinates using an alpha-shape triangulation… read more here.
Keywords: shape; molecular simulations; crystal shape; shape evolution ... See more keywords