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

ABSTRACT: 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 geometrical viewpoint, specific types of organic crystal structures can be characterized by ellipsoid packing. In particular, we focus on aromatic systems which are important for organic semiconductor materials. In this study, we aim to estimate the ellipsoidal molecular shapes of such crystals and predict them from single molecular descriptors. First, we identify the molecular crystals with molecular centroid arrangements that correspond to affine transformations of four basic cubic lattices, through

SUBMITTER: Ito D 

PROVIDER: S-EPMC7526905 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature