The prediction of structure at the atomic level is one of the most fundamental challenges in
condensed matter science. Here we survey the current status of the field and consider recent …

Most marketed pharmaceuticals consist of molecular crystals. The arrangement of the
molecules in a crystal determines its physical properties and, in certain cases, its chemical …

We propose an unbiased general-purpose potential energy surface (PES) searching
method for both the structure and the pathway prediction of a complex system. The method …

While the underlying potential energy surface (PES) determines the structure and other
properties of a material, it has been frustrating to predict new materials from theory even with …

Many crystalline solids cannot be prepared in the form of single crystals of sufficient size
and/or quality for investigation using single‐crystal X‐ray diffraction techniques, and the …

The art of solving a structure from powder diffraction data has developed rapidly over the last
ten years to the point where numerous crystal structures, both organic and inorganic, have …

Advances made over the past decade in structure determination from powder diffraction data
are reviewed with particular emphasis on algorithmic developments and the successes and …

The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …

Many crystalline solids cannot be prepared as single crystals of sufficient size and/or quality
for structure determination to be carried out using single crystal X-ray diffraction techniques …

Genetic algorithms (GAs) are a tool used to solve high-complexity computational problems.
Apart from modelling the phenomena occurring in Nature, they help in optimization …