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Xavier Rozanska
Xavier Rozanska
Materials Design, SARL
Verified email at materialsdesign.com - Homepage
Title
Cited by
Cited by
Year
Quantum chemical modeling of zeolite-catalyzed methylation reactions: Toward chemical accuracy for barriers
S Svelle, C Tuma, X Rozanska, T Kerber, J Sauer
Journal of the American Chemical Society 131 (2), 816-825, 2009
3312009
A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite
AM Vos, X Rozanska, RA Schoonheydt, RA Van Santen, F Hutschka, ...
Journal of the American Chemical Society 123 (12), 2799-2809, 2001
2342001
Oxidative dehydrogenation of propane by monomeric vanadium oxide sites on silica support
X Rozanska, R Fortrie, J Sauer
The Journal of Physical Chemistry C 111 (16), 6041-6050, 2007
2242007
Accelerating VASP electronic structure calculations using graphic processing units
M Hacene, A Anciaux‐Sedrakian, X Rozanska, D Klahr, T Guignon, ...
Journal of Computational Chemistry 33 (32), 2581-2589, 2012
1852012
A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes
C Nieto-Draghi, G Fayet, B Creton, X Rozanska, P Rotureau, ...
Chemical reviews 115 (24), 13093-13164, 2015
1482015
Size-Dependent Catalytic Activity of Supported Vanadium Oxide Species: Oxidative Dehydrogenation of Propane
X Rozanska, R Fortrie, J Sauer
Journal of the American Chemical Society 136 (21), 7751–7761, 2014
1472014
A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite
X Rozanska, RA van Santen, F Hutschka, J Hafner
Journal of the American Chemical Society 123 (31), 7655-7667, 2001
1402001
A periodic DFT study of isobutene chemisorption in proton-exchanged zeolites: dependence of reactivity on the zeolite framework structure
X Rozanska, RA van Santen, T Demuth, F Hutschka, J Hafner
The Journal of Physical Chemistry B 107 (6), 1309-1315, 2003
1352003
Gas‐Phase Oxidation of Propane and 1‐Butene with [V3O7]+: Experiment and Theory in Concert
S Feyel, D Schröder, X Rozanska, J Sauer, H Schwarz
Angewandte Chemie International Edition 45 (28), 4677-4681, 2006
134*2006
Oxidative dehydrogenation of propane: Differences between N2O and O2 in the reoxidation of reduced vanadia sites and consequences for selectivity
X Rozanska, EV Kondratenko, J Sauer
Journal of Catalysis 256 (1), 84-94, 2008
1122008
A periodic structure density functional theory study of propylene chemisorption in acidic chabazite: effect of zeolite structure relaxation
X Rozanska, T Demuth, F Hutschka, J Hafner, RA Van Santen
The Journal of Physical Chemistry B 106 (12), 3248-3254, 2002
922002
Modeling ion–ion interaction in proteins: A molecular dynamics free energy calculation of the guanidinium-acetate association
X Rozanska, C Chipot
The Journal of Chemical Physics 112 (22), 9691-9694, 2000
882000
Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations
RN Kerber, A Kermagoret, E Callens, P Florian, D Massiot, A Lesage, ...
Journal of the American Chemical Society 134 (15), 6767-6775, 2012
872012
Oxidative conversion of C1–C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy
X Rozanska, J Sauer
International Journal of Quantum Chemistry 108 (12), 2223-2229, 2008
772008
Protonation of water clusters in the cavities of acidic zeolites:(H2O) n· H-chabazite, n= 1–4
MV Vener, X Rozanska, J Sauer
Physical Chemistry Chemical Physics 11 (11), 1702-1712, 2009
752009
Controlled interactions between anhydrous keggin-type heteropolyacids and silica support: Preparation and characterization of well-defined silica-supported polyoxometalate species
E Grinenval, X Rozanska, A Baudouin, E Berrier, F Delbecq, P Sautet, ...
The Journal of Physical Chemistry C 114 (44), 19024-19034, 2010
732010
Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation
X Rozanska, F Delbecq, P Sautet
Physical Chemistry Chemical Physics 12 (45), 14930-14940, 2010
732010
Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigation
T Demuth, X Rozanska, L Benco, J Hafner, RA Van Santen, H Toulhoat
Journal of Catalysis 214 (1), 68-77, 2003
732003
Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to Other Vanadium Oxide Species
X Rozanska, J Sauer
The Journal of Physical Chemistry A 113 (43), 11586-11594, 2009
692009
A DFT study of isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolites
X Rozanska, X Saintigny, RA van Santen, F Hutschka
Journal of Catalysis 202 (1), 141-155, 2001
652001
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