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A Monte Carlo approach to crystal structure determination from powder diffraction data
Author(s) -
Brodski V.,
Peschar R.,
Schenk H.
Publication year - 2003
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889802023208
Subject(s) - powder diffraction , ab initio , monte carlo method , crystal structure , diffraction , materials science , melamine , direct methods , reverse monte carlo , crystallography , pyrophosphate , chemistry , physics , mathematics , optics , organic chemistry , statistics , neutron diffraction , composite material , enzyme
A new direct‐space method for ab initio solution of crystal structures from powder diffraction data is presented. The approach consists of a combined global minimization of R wp and the potential energy of the system. This method was tested on two organic compounds with known structure and also applied successfully in the structure determination of the previously unknown structure of melamine pyrophosphate.