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X. Rozanska · SciRah

Researcher profile · Semantic Scholar

X. Rozanska

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X. Rozanska — researcher profile on SciRah

h-index: 29
Works: 63
Citations: 2,761

Most-cited papers

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.
S. Svelle, Christian Tuma, X. Rozanska, T. Kerber +1 more
2009Journal of the American Chemical Society295 citations Open access
Semantic Scholar
Accelerating VASP electronic structure calculations using graphic processing units
M. Hacene, A. Anciaux-Sedrakian, X. Rozanska, D. Klahr +2 more
2012Journal of Computational Chemistry212 citations
Semantic Scholar
Oxidative dehydrogenation of propane by monomeric vanadium oxide sites on silica support
X. Rozanska, R. Fortrie, J. Sauer
2007173 citations
Semantic Scholar
A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite.
A. Vos, X. Rozanska, Robert A. Schoonheydt, R. V. Van Santen +2 more
2001Journal of the American Chemical Society160 citations
Semantic Scholar
A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.
C. Nieto-Draghi, G. Fayet, B. Creton, X. Rozanska +5 more
2015Chemical Reviews139 citations
Semantic Scholar
Size-dependent catalytic activity of supported vanadium oxide species: oxidative dehydrogenation of propane.
X. Rozanska, R. Fortrie, J. Sauer
2014Journal of the American Chemical Society132 citations
Semantic Scholar
A Periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites: Dependence of Reactivity on the Zeolite Framework Structure
X. Rozanska, R. V. van Santen, T. Demuth, François Hutschka +1 more
2003114 citations
Semantic Scholar
Gas-phase oxidation of propane and 1-butene with [V3O7]+: experiment and theory in concert.
Sandra Feyel, D. Schröder, X. Rozanska, J. Sauer +1 more
2006Angewandte Chemie94 citations
Semantic Scholar
A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite.
X. Rozanska, R. V. van Santen, F. Hutschka, Juergen Hafner
2001Journal of the American Chemical Society93 citations
Semantic Scholar
Oxidative dehydrogenation of propane: Differences between N2O and O2 in the reoxidation of reduced vanadia sites and consequences for selectivity
X. Rozanska, E. Kondratenko, J. Sauer
200885 citations
Semantic Scholar
Protonation of water clusters in the cavities of acidic zeolites: (H2O)n.H-chabazite, n = 1-4.
M. Vener, X. Rozanska, J. Sauer
2009Physical Chemistry, Chemical Physics - PCCP73 citations
Semantic Scholar
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.
R. Kerber, Anthony Kermagoret, E. Callens, P. Florian +6 more
2012Journal of the American Chemical Society66 citations
Semantic Scholar
Molecular Simulation of Adsorption in Microporous Materials
M. Yiannourakou, P. Ungerer, B. Leblanc, X. Rozanska +4 more
201365 citations Open access
Semantic Scholar
Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation.
X. Rozanska, F. Delbecq, P. Sautet
2010Physical Chemistry, Chemical Physics - PCCP61 citations
Semantic Scholar
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 +1 more
200259 citations
Semantic Scholar
Oxidative conversion of C1–C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy†
X. Rozanska, J. Sauer
200854 citations
Semantic Scholar
Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein
C. Chipot, X. Rozanska, S. Dixit
2005J. Comput. Aided Mol. Des.54 citations
Semantic Scholar
Computational screening methodology identifies effective solvents for CO2 capture
A. Orlov, A. Valtz, C. Coquelet, X. Rozanska +6 more
2022Communications Chemistry53 citations Open access
Semantic Scholar
Controlled Interactions between Anhydrous Keggin-Type Heteropolyacids and Silica Support: Preparation and Characterization of Well-Defined Silica-Supported Polyoxometalate Species
É. Grinenval, X. Rozanska, A. Baudouin, E. Berrier +4 more
2010Figshare51 citations Open access
Semantic Scholar
Modeling ion-ion interaction in proteins: A molecular dynamics free energy calculation of the guanidinium-acetate association
X. Rozanska, C. Chipot
200051 citations
Semantic Scholar
Oxidative dehydrogenation of hydrocarbons by V3O7(+) compared to other vanadium oxide species.
X. Rozanska, J. Sauer
2009Journal of Physical Chemistry A48 citations
Semantic Scholar
Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigation
T. Demuth, X. Rozanska, L. Benco, J. Hafner +2 more
200346 citations
Semantic Scholar
A DFT Study of Isomerization and Transalkylation Reactions of Aromatic Species Catalyzed by Acidic Zeolites
X. Rozanska, Xavier Saintigny, R. V. van Santen, François Hutschka
200146 citations
Semantic Scholar
Characterization of Ga/HZSM-5 and Ga/HMOR synthesized by chemical vapor deposition of trimethylgallium
M. García-Sánchez, P. Magusin, E. Hensen, P. Thüne +2 more
200344 citations
Semantic Scholar
The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template.
T. Trinh, X. Rozanska, F. Delbecq, P. Sautet
2012Physical Chemistry, Chemical Physics - PCCP42 citations
Semantic Scholar
Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents
X. Rozanska, E. Wimmer, Frédérick de Meyer
2021Journal of Chemical Information and Modeling39 citations
Semantic Scholar
Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging μ2-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene
Anthony Kermagoret, R. Kerber, Matthew P. Conley, E. Callens +6 more
201438 citations
Semantic Scholar
A DFT study of the cracking reaction of thiophene activated by small zeolitic clusters
X. Rozanska, R. V. Van Santen, François Hutschka
200131 citations
Semantic Scholar
A theoretical study of hydrodesulfurization and hydrogenation of dibenzothiophene catalyzed by small zeolitic cluster
X. Rozanska, Xavier Saintigny, R. V. Van Santen, S. Clémendot +1 more
200230 citations
Semantic Scholar
Triisobutylaluminum: bulkier and yet more reactive towards silica surfaces than triethyl or trimethylaluminum.
Anthony Kermagoret, R. Kerber, Matthew P. Conley, E. Callens +6 more
2013Dalton Transactions29 citations
Semantic Scholar
A periodic density functional theory study of cumene formation catalyzed by H-mordenite.
X. Rozanska, L. A. M. M. Barbosa, R. V. van Santen
2005Journal of Physical Chemistry B29 citations
Semantic Scholar
A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordenite
X. Rozanska, R. V. van Santen, F. Hutschka, J. Hafner
200326 citations
Semantic Scholar
Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks.
T. Todorova, X. Rozanska, C. Gervais, A. Legrand +7 more
2016Chemistry25 citations Open access
Semantic Scholar
Mechanisms of the water-gas-shift reaction by iron pentacarbonyl in the gas phase.
X. Rozanska, R. Vuilleumier
2008Inorganic Chemistry25 citations
Semantic Scholar
Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT.
X. Rozanska, P. Sautet, F. Delbecq, F. Lefebvre +4 more
2011Physical Chemistry, Chemical Physics - PCCP22 citations
Semantic Scholar
A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints
X. Rozanska, R. V. van Santen, François Hutschka
200222 citations
Semantic Scholar
Theoretical and experimental investigations on site occupancy for palladium oxidation states in mesoporous Al-MCM-41 materials
A. Gannouni, X. Rozanska, B. Albela, M. Zina +3 more
201221 citations
Semantic Scholar
A Periodic DFT Study of the Isomerization of Thiophenic Derivatives Catalyzed by Acidic Mordenite
X. Rozanska, R. V. Van Santen, François Hutschka, J. Hafner
200218 citations
Semantic Scholar
Selective H2S Absorption in Aqueous Tertiary Alkanolamine Solvents: Experimental Measurements and Quantitative Kinetic Model
X. Rozanska, A. Valtz, Mauro Riva, C. Coquelet +3 more
2023Industrial & Engineering Chemistry Research14 citations Open access
Semantic Scholar
Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit
M. Yiannourakou, X. Rozanska, B. Minisini, Frédérick de Meyer
2022Fluid Phase Equilibria11 citations
Semantic Scholar
A periodic density functional theory study of gallium-exchanged mordenite
X. Rozanska, M. García-Sánchez, E. Hensen, R. V. van Santen
200510 citations Open access
Semantic Scholar
Reaction Mechanisms in Zeolite Catalysis
X. Rozanska, R. V. van Santen
20039 citations
Semantic Scholar
Synthesis of New Tetraethyl(N-alkyl-1-aminoethan-1,1-diyl)bisphosphona-tes and ESR Analysis of Chemical Exchange of Derived Nitroxides of Acyclic Aminobisphosphonates
Gilles Olive, A. Rockenbauer, X. Rozanska, A. Jacques +2 more
20088 citations Open access
Semantic Scholar
Theory of zeolite catalysis
V. Santen, X. Rozanska
19918 citations Open access
Semantic Scholar
The mechanism of the initial step of germanosilicate formation in solution: a first-principles molecular dynamics study.
T. Trinh, X. Rozanska, F. Delbecq, A. Tuel +1 more
2016Physical Chemistry, Chemical Physics - PCCP7 citations
Semantic Scholar
Grafting trimethylaluminum and its halogen derivatives on silica: general trends for (27)Al SS-NMR response from first principles calculations.
R. Kerber, T. Kerber, X. Rozanska, F. Delbecq +1 more
2015Physical Chemistry, Chemical Physics - PCCP7 citations
Semantic Scholar
Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives
M. Christensen, V. Eyert, Arthur France-Lanord, C. Freeman +13 more
2017Integrating Materials and Manufacturing Innovation6 citations Open access
Semantic Scholar
ESR investigation of chemical exchange in geminally diphosphorylated linear nitroxide radicals
A. Rockenbauer, Gilles Olive, X. Rozanska, A. Jacques +5 more
20043 citations Open access
Semantic Scholar
Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals: Monte-Carlo Simulations with “On-the-Fly” ab initio Electrostatic Potential
X. Rozanska, P. Ungerer, B. Leblanc, M. Yiannourakou
20132 citations Open access
Semantic Scholar
Prediction of physico-chemical properties in the context of the French PREDIMOL project
P. Rotureau, G. Fayet, Vinca Prana, C. Nieto-Draghi +6 more
20122 citations
Semantic Scholar

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