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(91) Production(s) de ISPAS S.
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Dynamique moléculaire : approche empirique et ab initio appliquées à l'étude de verres et liquides silicatés Auteur(s): Ispas S.
Conference: GDR Matériaux Vitreux (Paris, France, FR, 2004-06-02) |
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First principles calculation of NMR spectra of sodium silicate crystals and glasses. From molecular dynamics to NMR spectrum Auteur(s): Charpentier T., Ispas S., Profeta M., Mauri F., Pickard C.J.
Conference: 46th Rocky Mountain Conference Symposium on NMR (Denver, USA, FR, 2004-08-02) |
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Vibrational properties and first principles calculation of NMR spectra for a sodium tetrasilicate glass model : simulated vs. experimental spectra Auteur(s): Ispas S., De Wispelaere S., Kob W., Zotov N., Charpentier T., Profeta M., Mauri F., Pickard C.J. (Affiches/Poster) Workshop on Dynamics in Viscous Liquids (Munich, Germany, FR), 2004-03-14 |
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Vibrational properties of alkali silicate glasses : ab initio versus classical force fields Auteur(s): Ispas S., Zotov N., De wispelaere S., Kob W.
Conference: CONCIM Conference on Non-Crystalline Inorganic Materials (Bonn, DE, 2003) |
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First principales calculation of 17 O, 29 Si and 23 Na NMR spectra of sodium silicate crystals and glasses Auteur(s): Charpentier T., Ispas S., Profeta M., Mauri F., Pickard C.J. (Affiches/Poster) 3rd Alpine Conference on Solid-State NMR (Chamonix, France, FR), 2003-09-14 |
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Dynamique moléculaire ab initio de type Car-Parrinello. Applications à la caractérisation des matériaux Auteur(s): Ispas S.
Conference: Atelier interdisciplinaire SM2 : Simulations moléculaires en synthèse ou traitement de matériaux (Orléans, France, FR, 2002-07-07) |
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Vibrational properties and first principles calculation of the 17 O and 29 Si NMR spectra of a sodium tetrasilicate Auteur(s): Ispas S., Charpentier T., Mauri F. (Affiches/Poster) 3 rd Workshop on non-equilibrium phenomena in supercooled fluids, glasses, and amorphous materials (Pisa, Italy, FR), 2002-09-22 |
