Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …

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 …

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 …

How do molecules aggregate in solution, and how do these aggregates consolidate
themselves in crystals? What is the relationship between the structure of a molecule and the …

Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …

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

Nearly twenty years ago, Dunitz and Bernstein described a selection of intriguing cases of
polymorphs that disappear. The inability to obtain a crystal form that has previously been …

Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …

It is essential to know the arrangement of the atoms in a material in order to compute and
understand its properties. Searching for stable structures of materials using first-principles …

Generally speaking, molecular compounds have a strong tendency to have crystalline order
in the solid state. Amorphous materials do exist, of course, but they are rarely the most stable …