The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

This Tutorial Review, aimed at both the novice and the seasoned solid-state chemist,
provides a succinct overview of key findings that have, over the last half century, advanced …

The description of the band gap of halide perovskites at the level of density functional theory
(DFT) has been subject of several studies but still presents significant problems and …

Artificial intelligence (AI) is a technology that builds an artificial system with certain
intelligence and uses computer software and hardware to simulate intelligent human …

Arguments about the importance or otherwise of the interaction between a C–H group and
an electronegative atom such as oxygen, nitrogen, or halogen have rumbled on for 50 years …

In this study, we have assessed the influence that different types of fluorine interactions have
on how molecules pack. This was done by taking each type of interaction in turn and …

Reproduction of the band gaps of semiconductors and insulators represents a well-known
problem for standard DFT approaches based on semilocal functionals. The problem can be …

Abuse of methenamine in foodstuff is harmful to the health of people. Routine methods
recommended by the national standard are indirect assays with complicated pretreatment of …

A study was made of X—H⋯ F—C interactions (X= N or O) in small-molecule crystal
structures. It was primarily based on 6728 structures containing X—H and C—F and no atom …

The science of organic crystals and materials has seen in a few decades a spectacular
improvement from taking months for an X-ray structure determination to minutes and from …