Estimation and prediction of ellipsoidal molecular shapes in organic crystals based on ellipsoid packing

Crystal structure prediction has been one of the fundamental and challenging problems in materials science. It is computationally exhaustive to identify molecular conformations and arrangements in organic molecular crystals due to complexity in intra- and inter-molecular interactions. From a geometr...

Full description

Bibliographic Details
Main Authors: Daiki Ito, Raku Shirasawa, Yoichiro Iino, Shigetaka Tomiya, Gouhei Tanaka, P. Davide Cozzoli
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2020-01-01
Series:PLoS ONE
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7526905/?tool=EBI