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CHARDI2015: charge distribution analysis of non-molecular structures

Abstract : The charge distribution method describes non-molecular crystal structures in a Madelung-type approach in which the formal oxidation number ('charge') of each atom is distributed among its neighbours. The sum of the distributed charges gives back the input charge when a structure is correctly refined and well balanced, so that the method can be used for structure validation and for the analysis of over-and underbonding effects. A new version of the software used to compute the charge distribution is presented, now with a CIF parser and graphical user interface.
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https://hal.univ-lorraine.fr/hal-01533282
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Submitted on : Tuesday, June 6, 2017 - 11:47:18 AM
Last modification on : Thursday, February 25, 2021 - 10:00:02 AM

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Massimo Nespolo, Benoît Guillot. CHARDI2015: charge distribution analysis of non-molecular structures. Journal of Applied Crystallography, International Union of Crystallography, 2016, 49 (1), pp.317-321. ⟨10.1107/S1600576715024814⟩. ⟨hal-01533282⟩

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