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 …

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

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 …

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 …

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 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 …

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 …

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