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EXPO2013: a kit of tools for phasing crystal structures from powder data

Journal of Applied Crystallography · 2013 · Vol. 46(4) · pp. 1231–1235

Angela Altomare✉(Institute of Crystallography)Corrado Cuocci(Institute of Crystallography)Carmelo Giacovazzo(Institute of Crystallography)Anna Moliterni(Institute of Crystallography)Rosanna Rizzi(Institute of Crystallography)Nicola Corriero(Institute of Crystallography)Aurelia Falcicchio(Institute of Crystallography)

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Abstract

EXPO2013 , the heir of EXPO2009 , has been enriched by a variety of new algorithms and graphical tools aiming at strengthening the individual steps of the powder structure solution pathway. Particular attention has been addressed to the procedures devoted to improving structural models provided by direct methods in ab initio approaches. In addition, a new procedure has been implemented, working in direct space, which may be chosen by the user as an alternative to the traditional simulated annealing algorithm.

X-ray Diffraction in Crystallography Crystal Structures and Properties Crystallography and molecular interactionsPhaserSimulated annealingVariety (cybernetics)Ab initioComputer scienceCrystal structureSpace (punctuation)Computational scienceCrystallographyAlgorithm

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