Crystal structure analysis by constrained optimisation

DOI10.1524/ZKRI.1995.210.4.255zbMATH Open1239.82031OpenAlexW2048532466MaRDI QIDQ2887933FDOQ2887933

Authors: R. Rothbauer 

Publication date: 2 June 2012

Published in: Zeitschrift für Kristallographie (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1524/zkri.1995.210.4.255

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Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Statistical mechanics of crystals (82D25)

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• Probabilistic Methods in Crystal Structure Analysis
• From direct-space discrepancy functions to crystallographic least squares
• The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment -- \textit{Olex2} dissected
• A geometric centroid principle and its application
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• Accurate crystal fields for embedded cluster calculations
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