Journal of Applied Crystallography · 2013 · 978 citations · 23 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials ScienceCrystal StructureCrystal ChemistryCrystallographyStructural RefinementStructure DeterminationX-ray CrystallographyX-ray DiffractionAb Initio CalculationsAb Initio Structure SolutionCrystal Structure DeterminationCrystal Structure PredictionCrystal Structure RefinementPowder X-ray DiffractionSimulated AnnealingX-ray Crystallographic Refinement
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.
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