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FOX, Current State and Possibilities

Rohlíček, Jan
Hušák, Michal
Published in Crystals. 2017, vol. 7, no. 11, p. 322
Abstract FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed Monte Carlo algorithm of global optimization. Since its release fifteen years ago, it has developed into a powerful tool, simplifying the powder pattern analysis starting from the background determination, indexing and space group selection over the structure modelling using various pre-programmed structural fragments up to the validation of the proposed structural model.
Keywords Powder diffractionCrystal structure solutionGlobal optimizationReversed Monte CarloSimulated annealing
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Research group Groupe Cerny
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CERNY, Radovan et al. FOX, Current State and Possibilities. In: Crystals, 2017, vol. 7, n° 11, p. 322. https://archive-ouverte.unige.ch/unige:99696

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Deposited on : 2017-11-27

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