New Methodologies for Solving Crystal Structures from Powder Diffraction Data
作者:
KennethD.M. Harris,
BensonM. Kariuki,
Maryjane Tremayne,
RoyL. Johnston,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 1998)
卷期:
Volume 313,
issue 1
页码: 1-14
ISSN:1058-725X
年代: 1998
DOI:10.1080/10587259808044255
出版商: Taylor & Francis Group
关键词: Monte Carlo method;Genetic Algorithm;powder diffraction;crystal structure solution
数据来源: Taylor
摘要:
An overview is given of two methods developed recently for crystal structure solution from powder diffraction data, based on the techniques of Monte Carlo sampling and Genetic Algorithms. Both methods operate in direct space, and the specific advantages of this approach in the case of structure solution from powder diffraction data are highlighted. The fundamental principles underlying the Monte Carlo and Genetic Algorithm techniques are described, and selected case studies highlighting different aspects of the application of these techniques are presented.
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