Basic concepts and most recent developments of symmetry‐adapted perturbation theory
(SAPT) are described. In particular, the methods that combine SAPT with density‐functional …

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

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

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 …

We report on the organization and outcome of the fourth blind test of crystal structure
prediction, an international collaborative project organized to evaluate the present state in …

Crystal structure prediction for organic molecules requires both the fast assessment of
thousands to millions of crystal structures and the greatest possible accuracy in their relative …

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 …

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

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 …

An inexpensive and reliable method for molecular crystal structure predictions (CSPs) has
been developed. The new CSP protocol starts from a two-dimensional graph of crystal's …