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
  • [41] Crystal structure determination from powder diffraction data by the application of a genetic algorithm
    Csoka, T
    David, WIF
    Shankland, K
    EPDIC 5, PTS 1 AND 2, 1998, 278-2 : 294 - 299
  • [42] X-ray diffraction data-assisted structure searches
    Gao, Pengyue
    Tong, Qunchao
    Lv, Jian
    Wang, Yanchao
    Ma, Yanming
    COMPUTER PHYSICS COMMUNICATIONS, 2017, 213 : 40 - 45
  • [43] Towards an understanding of molecular crystals from powder X-ray diffraction techniques.
    Cheung, Eugene Y.
    Hanson, Andrew J.
    Habershon, Scott
    Guo, Fang
    Harris, Kenneth D. M.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2004, 60 : S222 - S222
  • [44] X-ray powder diffraction data for Al-Cu-W phases
    Grushko, B.
    Mi, S. B.
    POWDER DIFFRACTION, 2011, 26 (01) : 70 - 73
  • [45] Room-temperature X-ray powder diffraction data for bosentan monohydrate
    Toro, Robert A.
    Dugarte-Dugarte, Analio J.
    Henao, Jose A.
    de Delgado, Graciela Diaz
    Delgado, Jose M.
    POWDER DIFFRACTION, 2025,
  • [46] Core electron deformation in silicon from powder X-ray diffraction
    Tolborg, Kasper
    Jorgensen, Mads R. V.
    Kasai, Hidetaka
    Becker, Jacob
    Dippel, Ann-Christin
    Als-Nielsen, Jens
    Iversen, Bo B.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2017, 73 : C572 - C572
  • [47] The structure of cesium tellurate (VI) by combined EXAFS and powder X-ray diffraction
    Weller, MT
    Pack, MJ
    Binsted, N
    Dann, SE
    JOURNAL OF ALLOYS AND COMPOUNDS, 1999, 282 (1-2) : 76 - 78
  • [48] Molecular crystal structures from powder X-ray diffraction techniques
    Cheung, Eugene Y.
    Harris, Kenneth D. M.
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2006, : 15 - 20
  • [49] Crystal structure determination of the β-cyclodextrin-p-aminobenzoic acid inclusion complex from powder X-ray diffraction data
    Guo, Ping
    Su, Yanhong
    Cheng, Qiang
    Pan, Qingqing
    Li, Hui
    CARBOHYDRATE RESEARCH, 2011, 346 (07) : 986 - 990
  • [50] Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction
    Racioppi, Stefano
    Otero-de-la-Roza, Alberto
    Hajinazar, Samad
    Zurek, Eva
    DIGITAL DISCOVERY, 2025, 4 (01): : 73 - 83
12345