| 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 | 343 | 2009 |
| 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 | 234 | 2001 |
| 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 | 232 | 2007 |
| 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 | 219 | 2012 |
| 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 | 160 | 2015 |
| 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 | 157 | 2014 |
| 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 | 141 | 2001 |
| 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 | 138* | 2006 |
| 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 | 138 | 2003 |
| 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 | 117 | 2008 |
| 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 | 94 | 2002 |
| 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 | 88 | 2012 |
| 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 | 88 | 2000 |
| 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 | 83 | 2009 |
| 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 | 77 | 2010 |
| 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 | 77 | 2008 |
| 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 | 76 | 2010 |
| 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 | 76 | 2003 |
| 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 | 70 | 2009 |
| Molecular Simulation of Adsorption in Microporous Materials M Yiannourakou, P Ungerer, B Leblanc, X Rozanska, P Saxe, ... Oil & Gas Science and Technology–Revue d’IFP Energies nouvelles, 2013 | 66 | 2013 |