Calculs de paramètres RMN de fluorures inorganiques cristallisés

Reference : Calculs de paramètres RMN de fluorures inorganiques cristallisés


	Document type :	Dissertations and theses : Bachelor/master dissertation
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Chemistry Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/10993/32581

Title :	Calculs de paramètres RMN de fluorures inorganiques cristallisés
Language :	French
Translated title :	[en] Computation of the NMR parameters of some inorganic fluorides
Author, co-author :	Bernard, Nicolas [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Computer Science and Communications Research Unit (CSC) >]
Publication date :	Jun-2015
Institution :	Université du Maine, Le Mans, France
Name of the degree :	M1 chimie
Number of pages :	34
Supervisor :	Legein, Christophe
	Body, Monique
Abstract :	[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.
Research centres :	Université du Maine - Laboratoire des Oxydes et Fluorures
Target :	Researchers ; Students
Permalink :	http://hdl.handle.net/10993/32581

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