Fundamentals and applications of genetic algorithms for structure solution from powder X-ray diffraction data

被引：13

作者：

Harris, Kenneth D. M. ^{[1
]}

机构：

[1] Cardiff Univ, Sch Chem, Cardiff CF10 3AT, S Glam, Wales

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 45卷 / 01期

关键词：

Genetic algorithm; Powder X-ray diffraction; Structure solution; Direct-space strategy; CRYSTAL-STRUCTURE SOLUTION; INITIO STRUCTURE DETERMINATION; MONTE-CARLO METHODS; MOLECULAR MATERIAL; SPACE; OPPORTUNITIES; PROGRAM;

D O I：

10.1016/j.commatsci.2008.04.032

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Fundamental aspects relating to the development of the direct-space genetic algorithm technique for carrying out structure solution from powder X-ray diffraction data are reviewed, and several examples are given to illustrate the application of this technique to solve crystal Structures for different types of organic materials. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：16 / 20

页数：5

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