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
收藏
页码：16 / 20
页数：5
相关论文
共 50 条
  • [21] Ab initio crystal structure determination of three pharmaceutical compounds from X-ray powder diffraction data
    Giovannini, J
    Perrin, MA
    Louër, D
    Leveiller, F
    EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2, 2001, 378-3 : 582 - 587
  • [22] Ab initio structure analysis of hexagonal MnO using X-ray powder diffraction data
    Kim, Yong-il
    Nam, Ki Min
    Park, Joon Taik
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2012, 68 : S209 - S209
  • [23] Comparative crystal structure determination of griseofulvin: Powder X-ray diffraction versus single-crystal X-ray diffraction
    Pan QingQing
    Guo Ping
    Duan Jiong
    Cheng Qiang
    Li Hui
    CHINESE SCIENCE BULLETIN, 2012, 57 (30): : 3867 - 3871
  • [24] End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
    Lai, Qingsi
    Xu, Fanjie
    Yao, Lin
    Gao, Zhifeng
    Liu, Siyuan
    Wang, Hongshuai
    Lu, Shuqi
    He, Di
    Wang, Liwei
    Zhang, Linfeng
    Wang, Cheng
    Ke, Guolin
    ADVANCED SCIENCE, 2025, 12 (08)
  • [25] Accurate charge densities from powder X-Ray diffraction
    Jorgensen, Mads Ry Vogel
    Tolborg, Kasper
    Kasai, Hidetaka
    Becker, Jacob
    Dippel, Ann-Christin
    Als-Nielsen, Jens
    Iversen, Bo Brummerstedt
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2017, 73 : C1385 - C1385
  • [26] Digitization of imaging plates from Guinier powder X-ray diffraction cameras
    Nasir, Jamal
    Steinbruck, Nils
    Xu, Ke
    Engelen, Bernward
    Guenne, Jorn Schmedt Auf der
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2022, 55 (1097-1103): : 1097 - 1103
  • [27] Contemporary advances in the use of powder X-ray diffraction for structure determination
    Harris, KDM
    Tremayne, M
    Kariuki, BM
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2001, 40 (09) : 1626 - 1651
  • [28] Comparative crystal structure determination of griseofulvin:Powder X-ray diffraction versus single-crystal X-ray diffraction
    PAN QingQing
    Chinese Science Bulletin, 2012, 57 (30) : 3867 - 3871
  • [29] Ab initio structure determination via powder X-ray diffraction
    Digamber G. Porob
    T. N. Guru Row
    Journal of Chemical Sciences, 2001, 113 (5-6) : 435 - 444
  • [30] X-ray powder diffraction data for mosapride dihydrogen citrate dihydrate
    Dugarte-Dugarte, Analio J.
    Toro, Robert A.
    Henao, Jose Antonio
    de Delgado, Graciela Diaz
    Delgado, Jose Miguel
    POWDER DIFFRACTION, 2024, : 245 - 249
12345