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 …

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 …

Although amyloid fibers are found in neurodegenerative diseases, evidence points to
soluble oligomers of amyloid-forming proteins as the cytotoxic species. Here, we establish …

A review is presented of the design and application of genetic algorithms for the geometry
optimisation of clusters and nanoparticles, where the interactions between atoms, ions or …

A study has been made of the structures and stabilities of copper and gold clusters and
copper–gold nanoalloy clusters, with up to 56 atoms, modeled by the many-body Gupta …

A genetic algorithm has been used to generate plausible crystal structures from the
knowledge of only the unit cell dimensions and constituent elements. We successfully …

Over the past decade, there has been a significant growth in the development and
application of methods for performing global optimization (GO) of cluster and nanoparticle …

X-Cell is a novel indexing algorithm that makes explicit use of systematic absences to
search for possible indexing solutions from cells with low numbers of calculated reflections …

We present a genetic algorithm (GA) for structural search that combines the speed of
structure exploration by classical potentials with the accuracy of density functional theory …

A new direct-space method for ab initio solution of crystal structures from powder diffraction
diagrams is presented. The approach consists of a combined global optimization (Pareto …