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

Scott Habershon; Eugene Cheung; Kenneth Harris; Roy Johnston

doi:10.1016/j.cplett.2004.04.031

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

Scott Habershon, Eugene Cheung, Kenneth Harris, Roy Johnston

Chemistry

Research output: Contribution to journal › Article

7 Citations (Scopus)

Abstract

A method for calculation of the whole-profile powder diffraction R-factor R-wp, 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 R-wp. (C) 2004 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	394-398
Number of pages	5
Journal	Chemical Physics Letters
Volume	390
DOIs	https://doi.org/10.1016/j.cplett.2004.04.031
Publication status	Published - 1 Jun 2004

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10.1016/j.cplett.2004.04.031

Fundamental Advances in Scope of Genetic Algorithm Techniques for Powder Structure Solution
Harris, K. & Johnston, R.
Engineering & Physical Science Research Council
19/02/03 → 18/02/06
Project: Research Councils

Cite this

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

abstract = "A method for calculation of the whole-profile powder diffraction R-factor R-wp, 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 R-wp. (C) 2004 Elsevier B.V. All rights reserved.",

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AU - Habershon, Scott

AU - Cheung, Eugene

AU - Harris, Kenneth

AU - Johnston, Roy

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AB - A method for calculation of the whole-profile powder diffraction R-factor R-wp, 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 R-wp. (C) 2004 Elsevier B.V. All rights reserved.

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DO - 10.1016/j.cplett.2004.04.031

M3 - Article

VL - 390

SP - 394

EP - 398

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

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Fundamental Advances in Scope of Genetic Algorithm Techniques for Powder Structure Solution

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