New methodologies for solving crystal structures from powder diffraction data

Research output: Contribution to journalArticlepeer-review

Colleges, School and Institutes


An overview is given of two methods developed recently for crystal structure solution from powder diffraction data, based on the techniques of Monte Carlo sampling and Genetic Algorithms. Both methods operate in direct space, and the specific advantages of this approach in the case of structure solution from powder diffraction data are highlighted. The fundamental principles underlying the Monte Carlo and Genetic Algorithm techniques are described, and selected case studies highlighting different aspects of the application of these techniques are presented.


Original languageEnglish
Pages (from-to)1-14
Number of pages14
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Publication statusPublished - 1 Jan 1998


  • Crystal structure solution, Genetic Algorithm, Monte Carlo method, Powder diffraction

ASJC Scopus subject areas