An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data

Habershon, Scott, Cheung, Eugene Y., Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598 and Johnston, Roy L. 2004. An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data. Chemical Physics Letters 390 (4-6) , pp. 394-398. 10.1016/j.cplett.2004.04.031

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Abstract

A method for calculation of the whole-profile powder diffraction R-factor Rwp, adapted specifically for use in direct-space structure solution, is shown to be faster by a factor of approximately 20 than standard methods for calculating Rwp.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Elsevier
ISSN:	0009-2614
Last Modified:	18 Oct 2022 13:26
URI:	https://orca.cardiff.ac.uk/id/eprint/13842

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