Quantum study of the active sites of the γ alumina surface (II): QM/MM (LSCF) approach to water, hydrogen disulfide and carbon monoxide adsorption

Autor: Maresca, O., Ionescu, A., Allouche, A. ^∗, Aycard, J.P., Rajzmann, M., Hutschka, F.

Publikováno v: In Journal of Molecular Structure: THEOCHEM 2003 620(2):119-128

Linear Hydrocarbons Adsorbed in the Acid Zeolite Gmelinite at 700 K ab Initio Molecular Dynamics Simulation of Hexane and Hexene

Autor: Benco, L., Demuth, T., Hafner, J., Hutschka, F., Toulhoat, H.

Publikováno v: In Journal of Catalysis 1 January 2002 205(1):147-156

Quantum study of the active sites of the γ-alumina surface: chemisorption and adsorption of water, hydrogen sulfide and carbon monoxide on aluminum and oxygen sites

Autor: Maresca, O., Allouche, A. ^*, Aycard, J.P., Rajzmann, M., Clemendot, S., Hutschka, F.

Publikováno v: In Journal of Molecular Structure: THEOCHEM 2000 505(1):81-94

Theoretical study of benzothiophene hydrodesulfurization on MoS2

Autor: Cristol, S., Paul, J.F., Payen, E., Bougeard, D., Hafner, J., Hutschka, F.

Publikováno v: In Studies in Surface Science and Catalysis 1999 127:327-334

A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites

Autor: Rozanska, X., Santen, van, R.A., Hutschka, F., Hafner, J., Galarneau, A.

Publikováno v: Zeolites and Mesoporous Materials at the Dawn of the 21st Century, 2596-2603
STARTPAGE=2596;ENDPAGE=2603;TITLE=Zeolites and Mesoporous Materials at the Dawn of the 21st Century

A DFT study of the isomerization reactions of toluene catalyzed by acidic zeolite is reported. Monomol. isomerization reactions have been considered and analyzed The different reaction pathways have been discussed in detail. The uses of periodical st

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::0720a5d3930e88569f7e1529fc87357c
https://research.tue.nl/nl/publications/89aeb281-b5f4-49e3-ab25-e37dbea91bff