Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …

Crystallization is one of the oldest separation and purification unit operations, and has
recently contributed to significant improvements in producing higher-value products with …

This Tutorial Review, aimed at both the novice and the seasoned solid-state chemist,
provides a succinct overview of key findings that have, over the last half century, advanced …

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

With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl) amino]-3-thiophenecabonitrile (aka ROY)
holds the current record for the largest number of fully characterized organic crystal …

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

Crystallization is the primary process used to purify synthetic drug substances and
intermediates as well as to control bulk properties, including particle size, surface area, and …

Polymorphism occurs widely in pharmaceutical solids, and must be thoroughly studied
during product development. Twenty-four years after ritonavir (RTV) Form II materialized, we …

Accurate and rapid calculation of protein-small molecule interaction free energies is critical
for computational drug discovery. Because of the large chemical space spanned by drug …

We present the implementation of GAtor, a massively parallel, first-principles genetic
algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and …