Multiscale Modeling of the Atomic Layer Deposition of HfO2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure
Dkhissi, A, Estève, A, Mastail, C, Olivier, S, Mazaleyrat, G, Jeloaica, L, Djafari Rouhani, M
Published in Journal of chemical theory and computation (11.11.2008)
Published in Journal of chemical theory and computation (11.11.2008)
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Journal Article
Thermodynamic Properties of Trialkali (Li, Na, K) Hexa-alanates: A Combined DFT and Experimental Study
Jeloaica, L, Zhang, J, Cuevas, F, Latroche, M, Raybaud, P
Published in Journal of physical chemistry. C (27.11.2008)
Published in Journal of physical chemistry. C (27.11.2008)
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Journal Article
A methodology for the kinetic Monte Carlo simulation of alumina atomic layer deposition onto silicon
Mazaleyrat, G., Estève, A., Jeloaica, L., Djafari-Rouhani, M.
Published in Computational materials science (01.04.2005)
Published in Computational materials science (01.04.2005)
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Journal Article
Conference Proceeding
DFT investigation of HfCl4 decomposition on hydroxylated SiO2: first stage of HfO2 atomic layer deposition
ESTEVE, A, DJAFARI ROUHANI, M, JELOAICA, L, ESTEVE, D
Published in Computational materials science (01.03.2003)
Published in Computational materials science (01.03.2003)
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Conference Proceeding
Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica
Dkhissi, A., Estève, A., Jeloaica, L., Rouhani, M. Djafari, Landa, G.
Published in Chemical physics (21.04.2006)
Published in Chemical physics (21.04.2006)
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Journal Article
Grafting of chains organo-silane on silica surface: a quantum chemical investigation
Dkhissi, A., Estève, A., Jeloaica, L., Estève, D., Djafari Rouhani, M.
Published in Chemical physics letters (21.12.2004)
Published in Chemical physics letters (21.12.2004)
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Journal Article
Three-step mechanism of the water recombination reactions on SiO2/Si surface in the first stage of ZrO2 atomic layer deposition
JELOAICA, L, ESTEVE, A, DKHISSI, A, ESTEVE, D, DJAFARI-ROUHANI, M
Published in Computational materials science (01.04.2005)
Published in Computational materials science (01.04.2005)
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Conference Proceeding
Journal Article
Multiscale Modeling of the Atomic Layer Deposition of HfO 2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure
Dkhissi, A., Estève, A., Mastail, C., Olivier, S., Mazaleyrat, G., Jeloaica, L., Djafari Rouhani, M.
Published in Journal of chemical theory and computation (11.11.2008)
Published in Journal of chemical theory and computation (11.11.2008)
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Journal Article
Comparative study of the monolayers A3Si(CH2)nOCOCH3 (A=Cl,OH) adsorpted on silica surface
Dkhissi, A., Estève, A., Jeloaica, L., Djafari-Rouhani, M., Estève, D.
Published in Computational materials science (01.04.2005)
Published in Computational materials science (01.04.2005)
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Journal Article
Comparative study of the monolayers A3-Si-(CH2)n-O-CO-CH3 (A = Cl,OH) adsorpted on silica surface
Dkhissi, A, Esteve, A, Jeloaica, L, Djafari-Rouhani, M, Esteve, D
Published in Computational materials science (01.04.2005)
Published in Computational materials science (01.04.2005)
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Journal Article
Comparative study of the monolayers A3-Si-(CH2)n-O-CO-CH3 Aa = C1,OH adsorpted on silica surface
DKHISSI, A, ESTEVE, A, JELOAICA, L, DJAFARI-ROUHANI, M, ESTEVE, D
Published in Computational materials science (2005)
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Published in Computational materials science (2005)
Conference Proceeding