In the last century, molecular crystals functioned predominantly as a means for determining
the molecular structures via X-ray diffraction, albeit as the century came to a close the …

Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Crystal polymorphism has been a topic of much interest for the past 20 years or so,
especially since its scientific (and legal) importance to the pharmaceutical industry was …

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

Indomethacin is a clinically classical non‐steroidal anti‐inflammatory drug that has been
marketed since 1965. The third polymorph, Form δ, was discovered by both melt and …

Imidacloprid, the world's leading insecticide, has been approved recently for controlling
infectious disease vectors; yet, in agricultural settings, it has been implicated in the …

Polymorphism, the ability of the same substance to crystallize in more than one crystal
structure, is a common phenomenon in organic crystals, influencing the physicochemical …

Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only
yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown …

We present PyXtal, a new package based on the Python programming language, used to
generate structures with specific symmetry and chemical compositions for both atomic and …

Crystal structure prediction based on searching for the global minimum in the lattice energy
(CSP_0) is growing in use for guiding the discovery of new materials, for example, new …