검색결과 : 13건
| No. | Article |
|---|---|
| 1 |
Effects of zeolite pore sizes on the mechanism and selectivity of xylene disproportionation - a DFT study Demuth T, Raybaud P, Lacombe S, Toulhoat H Journal of Catalysis, 222(2), 323, 2004 |
| 2 |
Catalytic isomerization of 2-pentene in H-ZSM-22 - A DFT investigation Demuth T, Rozanska X, Benco L, Hafner J, van Santen RA, Toulhoat H Journal of Catalysis, 214(1), 68, 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 |
Linear hydrocarbons adsorbed in the acid zeolite gmelinite at 700 K ab initio molecular dynamics simulation of hexane and hexene Benco L, Demuth T, Hafner J, Hutschka E, Toulhoat H Journal of Catalysis, 205(1), 147, 2002 |
| 5 |
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 |
| 6 |
Ab initio density functional investigation of the (001) surface of mordenite Bucko T, Benco L, Demuth T, Hafner J Journal of Chemical Physics, 117(15), 7295, 2002 |
| 7 |
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 |
| 8 |
Ab initio investigation of the adsorption of benzene in mordenite Demuth T, Benco L, Hafner J, Toulhoat H, Hutschka F Journal of Chemical Physics, 114(8), 3703, 2001 |
| 9 |
Adsorption of linear hydrocarbons in zeolites: A density-functional investigation Benco L, Demuth T, Hafner J, Hutschka F, Toulhoat H Journal of Chemical Physics, 114(14), 6327, 2001 |
| 10 |
Spontaneous proton transfer between O-sites in zeolites Benco L, Demuth T, Hafner J, Hutschka F Chemical Physics Letters, 324(5-6), 373, 2000 |