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

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 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 …

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

Co-crystallization is the supramolecular phenomenon of aggregation of two or more different
chemical entities in a crystalline lattice through non-covalent interactions. It encompasses …

Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form
several crystal polymorphs with different physicochemical properties. Finding polymorphs …

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 crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-
yl] benzoic acid is determined using a protocol for NMR powder crystallography at natural …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

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 …