The subject of crystal engineering started in the 1970s with the study of topochemical
reactions in the solid state. A broad chemical definition of crystal engineering was published …

This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

Artificial intelligence and specifically machine learning applications are nowadays used in a
variety of scientific applications and cutting-edge technologies, where they have a …

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

The entire pharmaceutical sector is in an urgent need of both innovative technological
solutions and fundamental scientific work, enabling the production of highly engineered …

The century following the determination of the first crystal structure by the Braggs 1 has
yielded encyclopedic precise information on molecular geometry. The interatomic distances …

We investigate the performance of the dispersion correction D3 with and without an explicit
three-body dispersion term for the energetic and structural properties of rare gas and …

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