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 …

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

Generally speaking, molecular compounds have a strong tendency to have crystalline order
in the solid state. Amorphous materials do exist, of course, but they are rarely the most stable …

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 …

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 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 …

Crystal structure prediction driven by density functional theory has become an increasingly
useful tool for the pharmaceutical industry and others interested in understanding and …

Generating sets of trial structures that sample the configurational space of crystal packing
possibilities is an essential step in the process of ab initio crystal structure prediction (CSP) …

Molecular crystal structure prediction is increasingly being applied to study the solid form
landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in …

Highlights•Crystal structure prediction studies have been carried out with the pharmaceutical
industry.•Crystal energy landscapes can help to define solid form landscapes.•Crystal …