The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

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

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

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

The energy-efficient separation of alkylaromatic compounds is a major industrial
sustainability challenge. The use of selectively porous extended frameworks, such as …

The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

The solid form screening of galunisertib produced many solvates, prompting an extensive
investigation into possible risks to the development of the favored monohydrate form …

The understanding of the structure, stability, and response properties of molecular crystals at
finite temperature and pressure is crucial for the field of crystal engineering and their …

Computational crystal structure prediction (CSP) methods can now be applied to the smaller
pharmaceutical molecules currently in drug development. We review the recent uses of …

Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …