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Developments in genetic algorithm techniques for structure solution from powder diffraction data
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Harris, K. D. M., Habershon, Scott, Cheung, E. Y. and Johnston, R. L.. (2004) Developments in genetic algorithm techniques for structure solution from powder diffraction data. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 219 (No. 12). pp. 838-846.
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Official URL: http://dx.doi.org/10.1524/zkri.219.12.838.55856
Abstract
This paper presents an overview of developments that have taken place in recent years in the genetic algorithm technique for structure solution from powder diffraction data. After a brief resume of the essential features of the genetic algorithm technique for structure solution, the paper highlights recent developments in fundamental aspects of the technique, including the development of parallel computing concepts, the analysis of the evolutionary history in genetic algorithm structure solution calculations and the combination of energy information together with the powder diffraction data in structure solution. Several examples are also given to illustrate the application of the genetic algorithm technique to solve crystal structures of different types of organic molecular materials, including oligopeptides and multi-component co-crystals.
| Item Type: | Journal Article |
|---|---|
| Divisions: | Faculty of Science > Chemistry |
| Journal or Publication Title: | Zeitschrift für Kristallographie - Crystalline Materials |
| Publisher: | Oldenbourg Wissenschaftsverlag GmbH |
| Date: | 2004 |
| Volume: | Vol. 219 |
| Number: | No. 12 |
| Page Range: | pp. 838-846 |
| Identification Number: | 10.1524/zkri.219.12.838.55856 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/50641 |
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