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

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

It is now just about 10 years since the publication of the first edition of Polymorphism in
Pharmaceutical Solids, which certainly received a positive reaction from workers in drug …

Following the interest generated by two previous blind tests of crystal structure prediction
(CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the …

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 …

The combination of modern machine learning (ML) approaches with high-quality data from
quantum mechanical (QM) calculations can yield models with an unrivalled accuracy/cost …

Chiral π-conjugated molecules bring new functionality to technological applications and
represent an exciting, rapidly expanding area of research. Their functional properties, such …

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 …

Chiral molecules exist as pairs of nonsuperimposable mirror images; a fundamental
symmetry property vastly underexplored in organic electronic devices. Here, we show that …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …