Reference : Calculs de paramètres RMN de fluorures inorganiques cristallisés
Dissertations and theses : Bachelor/master dissertation
Physical, chemical, mathematical & earth Sciences : Chemistry
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/32581
Calculs de paramètres RMN de fluorures inorganiques cristallisés
French
[en] Computation of the NMR parameters of some inorganic fluorides
Bernard, Nicolas mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Computer Science and Communications Research Unit (CSC) >]
Jun-2015
Université du Maine, ​Le Mans, ​​France
M1 chimie
34
Legein, Christophe
Body, Monique
[fr] The goal of this work was to compute the NMR parameters of some crystalline inorganic fluorides using the Gipaw method as implemented in Quantum-Espresso. Notably, we were interested in reproducing (or not) some published results [16, 17] that had been obtained using Castep.
Université du Maine - Laboratoire des Oxydes et Fluorures
Researchers ; Students
http://hdl.handle.net/10993/32581

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