New methodologies for solving crystal structures from powder diffraction data
Research output: Contribution to journal › Article › peer-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.
|Number of pages||14|
|Journal||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|Publication status||Published - 1 Jan 1998|
- Crystal structure solution, Genetic Algorithm, Monte Carlo method, Powder diffraction