Juergen Hafner

A Theoretical Study of the Alkylation Reaction of Toluene with Methanol Catalyzed by Acidic Mordenite

Ann Vos, Xavier Rozanska, Robert A. Schoonheydt et al. · Journal of the American Chemical Society · 2001 · 182 citations

Natural Sciences, Chemical Engineering, Chemistry +15

N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study

Štěpán Sklenák, Prokopis C. Andrikopoulos, Bundet Boekfa et al. · Journal of Catalysis · 2010 · 139 citations

Natural Sciences, Chemistry, Materials Science +13

A Periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites:  Dependence of Reactivity on the Zeolite Framework Structure

Xavier Rozanska, Rutger A. van Santen, Thomas Demuth et al. · The Journal of Physical Chemistry B · 2003 · 135 citations

Natural Sciences, Chemical Engineering, Chemistry +16

A Periodic DFT Study of Intramolecular Isomerization Reactions of Toluene and Xylenes Catalyzed by Acidic Mordenite

Xavier Rozanska, Rutger A. van Santen, François Hutschka et al. · Journal of the American Chemical Society · 2001 · 121 citations

Natural Sciences, Chemistry, Materials Science +17

Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study

Štěpán Sklenák, Prokopis C. Andrikopoulos, Sarah R. Whittleton et al. · The Journal of Physical Chemistry C · 2013 · 48 citations

Natural Sciences, Chemistry, Materials Science +17