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

被引:66
作者
Harris, KDM
Habershon, S
Cheung, EY
Johnston, RL
机构
[1] Cardiff Univ, Sch Chem, Cardiff CF10 3TB, S Glam, Wales
[2] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England
来源
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2004年 / 219卷 / 12期
基金
英国工程与自然科学研究理事会;
关键词
X-ray powder diffraction; structure analysis; structure solution; genetic algorithm; molecular crystals;
D O I
10.1524/zkri.219.12.838.55856
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
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.
引用
收藏
页码:838 / 846
页数:9
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