We present new facts about polymorphism based on (i) crystallographic data from the
Cambridge Structural Database (CSD, a database built over 50 years of community …

The century following the determination of the first crystal structure by the Braggs 1 has
yielded encyclopedic precise information on molecular geometry. The interatomic distances …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

A computational study of 1061 experimentally determined crystal structures of 508
polymorphic organic molecules has been performed with state-of-the-art lattice energy …

Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic
chemistry, determine not only the molecular packing but also the resulting electronic, optical …

Following on from the success of the previous crystal structure prediction blind tests
(CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) …

Crystal structure prediction for organic molecules requires both the fast assessment of
thousands to millions of crystal structures and the greatest possible accuracy in their relative …

Crystal structure prediction (CSP) studies are not limited to being a search for the most
thermodynamically stable crystal structure, but play a valuable role in understanding …

The phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal
structure, is a well-established property of crystalline solids. The possible variations in …