Developments in genetic algorithm techniques for structure solution from powder diffraction data

Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598, Habershon, Scott, Cheung, Eugene Y. and Johnston, Roy L. 2004. Developments in genetic algorithm techniques for structure solution from powder diffraction data. Zeitschrift für Kristallographie 219 (12) , pp. 838-846. 10.1524/zkri.219.12.838.55856

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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 resumé, 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:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Oldenbourg Verlag
ISSN:	0044-2968
Last Modified:	18 Oct 2022 13:26
URI:	https://orca.cardiff.ac.uk/id/eprint/13844

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