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

Considerable effort has been invested in developing methods for predicting the crystalline
structure (s) of a given compound, ideally starting from no more than a structural formula of …

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 …

The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …

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 …

Once the crystal structure of a chemical substance is known, many properties can be
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …

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 …

The development of a robust manufacturing process for solid organic materials, such as
pharmaceuticals, can be complicated when the molecules crystallize in different solid forms …

Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small
organic molecules, and we compare the experimentally observed crystal forms to these lists …

Many organic molecules are emerging as having many crystalline forms, including
polymorphs and solvates, as more techniques are being used to generate and characterise …