78documents trouvés
Evidence of the Ge non-reactivity during the initial stage of SiGe oxidation
A.DKHISSI, A.K.UPADHYAY, A.HEMERYCK, A.ESTEVE, G.LANDA, P.POCHET, M.DJAFARI ROUHANI
N2IS, CEA Grenoble
Revue Scientifique : Applied Physics Letters, Vol.94, 041912p., Janvier 2009 , N° 09030
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Abstract
Density functional theory calculations are used to identify preferential sites for oxygen adsorption on SiGe. It is shown that Ge atoms hinder O incorporation in their vicinity. Additionally, the silanone structure, known to be the key intermediate prior to silicon dioxide formation, is shown to be not favorable when close to a Ge site on the surface.
Modélisation multi-échelle de capteurs à gaz: de la DFT au macroscopique
J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
N2IS, M2D, LCC
Manifestation sans acte : GDR - DFT ++, Toulouse (France), 16-18 Décembre 2008, 1p. (Résumé) , N° 08871
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118910Modélisation atomique d'un modèle énergétique bi-métallique Al/Ni: calculs DFT sur la diffusion d'Al dans Ni et inversement
M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
N2IS
Manifestation sans acte : GDR - DFT++, Toulouse (France), 16-18 Décembre 2008, 1p. (Résumé) , N° 08874
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118916Modélisation multi-échelles des premières étapes de l'oxydation du silicium
A.HEMERYCK, N.RICHARD, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, Y.J.CHABAL, A.J.MAYNE, G.DUJARDIN, G.COMTET
N2IS, CEA-DAM, University of Texas, LPM Orsay
Manifestation sans acte : GDR - DFT++, Toulouse (France), 16-18 Décembre 2008, 1p. (Résumé) , N° 08873
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118914Biomolecular flexibility through static modes: application to modified nucleic acids
M.BRUT, A.ESTEVE, G.LANDA, G.RENVEZ, M.DJAFARI ROUHANI
MIS
Rapport LAAS N°08519, Octobre 2008, 11p.
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Mots-Clés / Keywords
Induced-fit; Macromolecular flexibility; Atomic scale modeling;
Multi-scale modeling: SnO2-based gas sensors
J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
N2IS, M2D, LCC
Conférence invitée : NAMiS Autumn School, Tokyo (Japon), 28 Septembre - 4 Octobre 2008, 1p. (Résumé) , N° 08870
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118908Nano energetics: an exploding technological area
C.ROSSI, M.PETRANTONI, A.ESTEVE, D.ESTEVE, J.M.DUCERE, M.DJAFARI ROUHANI, G.LANDA, K.ZHANG
MIS, N2IS
Manifestation sans acte : Gordon Research Conferences: Energetic Materials, Tilton (USA), 15-20 Juin 2008, 11p. , N° 08293
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114754Density functional theory applied to gas sensors: reaction pathways between SnO2 and various gases
J.M.DUCERE, N.JEMAI, A.ESTEVE, G.LANDA, P.MENINI, M.DJAFARI ROUHANI
MIS, M2D
Rapport LAAS N°07626, Novembre 2007, 32p.
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Mots-Clés / Keywords
DFT calculations; Solid-gas interactions; Gas sensor;
Logiciel HIKAD: algorithme Monte-Carlo cinétique sur réseau pour la simulation du dépôt par couches atomiques (ALD) de HFO2
M.DJAFARI ROUHANI, G.MAZALEYRAT, C.MASTAIL, S.OLIVIER, G.LANDA, A.ESTEVE
MIS
Rapport de Contrat : Contrat ANR LN3M, 05-CICG-0003-02, Novembre 2007, 49p. , N° 07628
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111973A new insight into the understanding of the collapsed form of Poly(N-isopropylacrylamide) molecules
A.ESTEVE, A.BAIL, G.LANDA, A.DKHISSI, M.DJAFARI ROUHANI, J.SUDOR, A.M.GUE
MIS
Revue Scientifique : Chemical Physics, Vol.340, N°1-3 , pp.12-16, Novembre 2007 , N° 05561
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Abstract
Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior in term of hydrophobic/hydrophilic behavior.
Mots-Clés / Keywords
P-NIPAM; Hydrophobic/hydrophilic; Intra-molecular hydrogen bonds; First principle;