| 1 |
A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes
Nieto-Draghi C, Fayet G, Creton B, Rozanska X, Rotureau P, de Hemptinne JC, Ungerer P, Rousseau B, Adamo C
Chemical Reviews, 115(24), 13093, 2015 |
| 2 |
Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging mu(2)-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene
Kermagoret A, Kerber RN, Conley MP, Callens E, Florian P, Massiot D, Delbecq F, Rozanska X, Coperet C, Sautet P
Journal of Catalysis, 313, 46, 2014 |
| 3 |
High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules
Rozanska X, Stewart JJP, Ungerer P, Leblanc B, Freeman C, Saxe P, Wimmer E
Journal of Chemical and Engineering Data, 59(10), 3136, 2014 |
| 4 |
Size-Dependent Catalytic Activity of Supported Vanadium Oxide Species: Oxidative Dehydrogenation of Propane
Rozanska X, Fortrie R, Sauer J
Journal of the American Chemical Society, 136(21), 7751, 2014 |
| 5 |
Theoretical and experimental investigations on site occupancy for palladium oxidation states in mesoporous Al-MCM-41 materials
Gannouni A, Rozanska X, Albela B, Zina MS, Delbecq F, Bonneviot L, Ghorbel A
Journal of Catalysis, 289, 227, 2012 |
| 6 |
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
Kerber RN, Kermagoret A, Callens E, Florian P, Massiot D, Lesage A, Coperet C, Delbecq F, Rozanska X, Sautet P
Journal of the American Chemical Society, 134(15), 6767, 2012 |
| 7 |
Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to Other Vanadium Oxide Species
Rozanska X, Sauer J
Journal of Physical Chemistry A, 113(43), 11586, 2009 |
| 8 |
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
Svelle S, Tuma C, Rozanska X, Kerber T, Sauer J
Journal of the American Chemical Society, 131(2), 816, 2009 |
| 9 |
Mechanisms of the water-gas-shift reaction by iron pentacarbonyl in the gas phase
Rozanska X, Vuilleumier R
Inorganic Chemistry, 47(19), 8635, 2008 |
| 10 |
Oxidative dehydrogenation of propane: Differences between N2O and O-2 in the reoxidation of reduced vanadia sites and consequences for selectivity
Rozanska X, Kondrateriko EV, Sauer J
Journal of Catalysis, 256(1), 84, 2008 |
