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

Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …

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 …

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …

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 …

Molecular crystals are important for many applications, including energetic materials,
organic semiconductors, and the development and commercialization of pharmaceuticals …

During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

Crystal structure prediction based on searching for the global minimum in the lattice energy
(CSP_0) is growing in use for guiding the discovery of new materials, for example, new …

Computer simulation plays a central role in modern-day materials science. The utility of a
given computational approach depends largely on the balance it provides between …