Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase-TiO2 and γ-alumina catalytic supports
ARROUVEL, C, DIGNE, M, BREYSSE, M, TOULHOAT, H, RAYBAUD, P
Published in Journal of catalysis (15.02.2004)
Published in Journal of catalysis (15.02.2004)
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Journal Article
Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases : A DFT study
COSTA, D, ARROUVEL, C, BREYSSE, M, TOULHOAT, H, RAYBAUD, P
Published in Journal of catalysis (10.03.2007)
Published in Journal of catalysis (10.03.2007)
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Journal Article
DFT makes the morphologies of anatase-TiO2 nanoparticles visible to IR spectroscopy
DZWIGAJ, S, ARROUVEL, C, BREYSSE, M, GEANTET, C, INOUE, S, TOULHOAT, H, RAYBAUD, P
Published in Journal of catalysis (10.12.2005)
Published in Journal of catalysis (10.12.2005)
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Journal Article
First principles surface thermodynamics of industrial supported catalysts in working conditions
Raybaud, P, Costa, D, Corral Valero, M, Arrouvel, C, Digne, M, Sautet, P, Toulhoat, H
Published in Journal of physics. Condensed matter (13.02.2008)
Published in Journal of physics. Condensed matter (13.02.2008)
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Journal Article
Dft Studies of Fluid-Minerals Interactions At the Molecular Level: Examples and Perspectives
Toulhoat, H., Digne, M., Arrouvel, C., Raybaud, P.
Published in Oil & gas science and technology (01.03.2005)
Published in Oil & gas science and technology (01.03.2005)
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Journal Article
Conference Proceeding
Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations
Chizallet, C., Digne, M., Arrouvel, C., Raybaud, P., Delbecq, F., Costentin, G., Che, M., Sautet, P., Toulhoat, H.
Published in Topics in catalysis (01.07.2009)
Published in Topics in catalysis (01.07.2009)
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Theoretical study of hydrated sulfuric acid: clusters and periodic modeling
Arrouvel, C., Viossat, V., Minot, C.
Published in Journal of molecular structure. Theochem (31.03.2005)
Published in Journal of molecular structure. Theochem (31.03.2005)
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Journal Article
Edge wetting effects of [gamma]-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases: A DFT study
Costa, D, Arrouvel, C, Breysse, M, Toulhoat, H, Raybaud, P
Published in Journal of catalysis (10.03.2007)
Published in Journal of catalysis (10.03.2007)
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Journal Article
Atomistic modelling of adsorption and segregation at inorganic solid interfaces
Allen, Jeremy P., Greń, Wojciech, Molinari, Marco, Arrouvel, Corinne, Maglia, Filippo, Parker, Stephen C.
Published in Molecular simulation (01.06.2009)
Published in Molecular simulation (01.06.2009)
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Journal Article
DFT makes the morphologies of anatase-TiO 2 nanoparticles visible to IR spectroscopy
Dzwigaj, S., Arrouvel, C., Breysse, M., Geantet, C., Inoue, S., Toulhoat, H., Raybaud, P.
Published in Journal of catalysis (2005)
Published in Journal of catalysis (2005)
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Journal Article