Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

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

Automation can transform productivity in research activities that use liquid handling, such as
organic synthesis, but it has made less impact in materials laboratories, which require …

A seventh blind test of crystal structure prediction was organized by the Cambridge
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …

Supramolecular gels are unique materials formed through the self-assembly of molecular
building blocks, typically low molecular weight gelators (LMWGs), driven by non-covalent …

Organic photomechanical crystals have great promise as molecular machines, but their
development has been hindered by a lack of clear theoretical design principles. While much …

Conspectus The quantum chemical modeling of organic crystals and other molecular
condensed-phase problems requires computationally affordable electronic structure …

The phenomenon of molecular crystal polymorphism is of central importance for all those
industries that rely on crystallisation for the manufacturing of their products. Computational …

Crystal structure prediction is becoming an increasingly valuable tool for assessing
polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number …