10.12.2020 12:16 Age: 76 days

New Publication: Capturing Crystal Shape Evolution from Molecular

Category: Allgemeines

A simple and efficient algorithm for tracking shape evolution of small-molecule organic crystals during molecular simulations is described. No information except the unit cell parameters is needed beforehand, making it feasible to automatically detect not only existing but also new forming crystal faces and edges, which is valuable for prediction of growth and dissolution kinetics. Paper