Crystal structure determination from powder diffraction data by the application of a genetic algorithm

被引：154
|
作者：
Shankland, K
David, WIF
Csoka, T
机构：
[1] ISIS Facility, Rutherford Appleton Laboratory, Oxon, 0X11 0QX, Chilton, Didcot
来源：
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1997年 / 212卷 / 08期
关键词：
D O I：
10.1524/zkri.1997.212.8.550
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
A genetic algorithm (GA) based method for solving crystal structures directly from powder diffraction data has been developed. The method is based around fitting the diffraction data generated film trial structures against the measured diffraction data and has the ability to handle flexible molecules and multiple fragments. It is computationally highly efficient and tal;es full advantage of the implicit parallelism of the GA. The method is illustrated with the solutions of three crystal structures of varying complexity.
引用
收藏
页码：550 / 552
页数：3
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