| 1 |
DBT derivatives adsorption over molybdenum sulfide catalysts: a theoretical study
Cristol S, Paul JF, Payen E, Bougeard D, Hutschka F, Clemendot S
Journal of Catalysis, 224(1), 138, 2004 |
| 2 |
A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordenite
Rozanska X, van Santen RA, Hutschka F, Hafner J
Journal of Catalysis, 215(1), 20, 2003 |
| 3 |
A periodic DFT study of isobutene chemisorption in proton-exchanged zeolites: Dependence of reactivity on the zeolite framework structure
Rozanska X, van Santen RA, Demuth T, Hutschka F, Hafner J
Journal of Physical Chemistry B, 107(6), 1309, 2003 |
| 4 |
Physisorption and chemisorption of some n-hydrocarbons at the Bronsted acid site in zeolites 12-membered ring main channels: Ab initio study of the gmelinite structure
Benco L, Hafner J, Hutschka F, Toulhoat H
Journal of Physical Chemistry B, 107(36), 9756, 2003 |
| 5 |
A periodic DFT study of the isomerization of thiophenic derivatives catalyzed by acidic mordenite
Rozanska X, van Santen RA, Hutschka F, Hafner J
Journal of Catalysis, 205(2), 388, 2002 |
| 6 |
A theoretical study of hydrodesulfurization and hydrogenation of dibenzothiophene catalyzed by small zeolitic cluster
Rozanska X, Saintigny X, van Santen RA, Clemendot S, Hutschka F
Journal of Catalysis, 208(1), 89, 2002 |
| 7 |
Extraframework aluminum species in zeolites: Ab initio molecular dynamics simulation of gmelinite
Benco L, Demuth T, Hafner J, Hutschka F, Toulhoat H
Journal of Catalysis, 209(2), 480, 2002 |
| 8 |
A periodic structure density functional theory study of propylene chemisorption in acidic chabazite: Effect of zeolite structure relaxation
Rozanska X, Demuth T, Hutschka F, Hafner J, van Santen RA
Journal of Physical Chemistry B, 106(12), 3248, 2002 |
| 9 |
A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints
Rozanska X, van Santen RA, Hutschka F
Journal of Physical Chemistry B, 106(18), 4652, 2002 |
| 10 |
Theoretical study of the MoS2 (100) surface: A chemical potential analysis of sulfur and hydrogen coverage. 2. Effect of the total pressure on surface stability
Cristol S, Paul JF, Payen E, Bougeard D, Clemendot S, Hutschka F
Journal of Physical Chemistry B, 106(22), 5659, 2002 |
