Multinuclear NMR of CaSiO3 glass: simulation from first-principles†
Abstract
An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the
* Corresponding authors
a
Dipartimento di Chimica, Università di Modena e Reggio Emilia, Via G. Campi 183, 41100 Modena, Italia
E-mail:
alfonso.pedone@sns.it
b Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa, Italia
c
CEA, IRAMIS, Service Interdisciplinaire sur les Systèmes Moléculaires et Matériaux, UMR CEA/CNRS 3299, F-91191 Gif-sur-Yvette cedex, France
E-mail:
thibault.charpentier@cea.fr
An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the
A. Pedone, T. Charpentier and M. C. Menziani, Phys. Chem. Chem. Phys., 2010, 12, 6054 DOI: 10.1039/B924489A
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