HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

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.
Document type :
Journal articles
Complete list of metadata

Contributor : Crm2 Ul Connect in order to contact the contributor
Submitted on : Tuesday, June 6, 2017 - 11:47:18 AM
Last modification on : Wednesday, November 3, 2021 - 4:50:18 AM

Links full text




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⟩



Record views