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Results: 1-13 |
Results: 13
Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites, MICROP M M, 42(1), 2001, pp. 1-19
Ab initio investigation of the adsorption of benzene in mordenite
Authors: Demuth, T Benco, L Hafner, J Toulhoat, H Hutschka, F
Citation: T. Demuth et al., Ab initio investigation of the adsorption of benzene in mordenite, J CHEM PHYS, 114(8), 2001, pp. 3703-3712
Adsorption of linear hydrocarbons in zeolites: A density-functional investigation
Authors: Benco, L Demuth, T Hafner, J Hutschka, F Toulhoat, H
Citation: L. Benco et al., Adsorption of linear hydrocarbons in zeolites: A density-functional investigation, J CHEM PHYS, 114(14), 2001, pp. 6327-6334
A DFT study of isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolites
Authors: Rozanska, X Saintigny, X van Santen, RA Hutschka, F
Citation: X. Rozanska et al., A DFT study of isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolites, J CATALYSIS, 202(1), 2001, pp. 141-155
A DFT study of the cracking reaction of thiophene activated by small zeolitic clusters
Authors: Rozanska, X van Santen, RA Hutschka, F
Citation: X. Rozanska et al., A DFT study of the cracking reaction of thiophene activated by small zeolitic clusters, J CATALYSIS, 200(1), 2001, pp. 79-90
A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite
Authors: Rozanska, X van Santen, RA Hutschka, F Hafner, J
Citation: X. Rozanska et al., A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite, J AM CHEM S, 123(31), 2001, pp. 7655-7667
A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite
Authors: Vos, AM Rozanska, X Schoonheydt, RA van Santen, RA Hutschka, F Hafner, J
Citation: Am. Vos et al., A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite, J AM CHEM S, 123(12), 2001, pp. 2799-2809
Theoretical study of the MoS2 (100) surface: A chemical potential analysisof sulfur and hydrogen coverage
Authors: Cristol, S Paul, JF Payen, E Bougeard, D Clemendot, S Hutschka, F
Citation: S. Cristol et al., Theoretical study of the MoS2 (100) surface: A chemical potential analysisof sulfur and hydrogen coverage, J PHYS CH B, 104(47), 2000, pp. 11220-11229
Quantum study of the active sites of the gamma-alumina surface: chemisorption and adsorption of water, hydrogen sulfide and carbon monoxide on aluminum and oxygen sites
Authors: Maresca, O Allouche, A Aycard, JP Rajzmann, M Clemendot, S Hutschka, F
Citation: O. Maresca et al., Quantum study of the active sites of the gamma-alumina surface: chemisorption and adsorption of water, hydrogen sulfide and carbon monoxide on aluminum and oxygen sites, J MOL ST-TH, 505, 2000, pp. 81-94
Spontaneous proton transfer in Na zeolites
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Spontaneous proton transfer in Na zeolites, CHEM P LETT, 330(3-4), 2000, pp. 457-462
Spontaneous proton transfer between O-sites in zeolites
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Spontaneous proton transfer between O-sites in zeolites, CHEM P LETT, 324(5-6), 2000, pp. 373-380
Bronsted acid sites in gmelinite
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Bronsted acid sites in gmelinite, J CHEM PHYS, 111(16), 1999, pp. 7537-7545
A theoretical study of the solid acid catalyzed desulfurization of thiophene
Authors: Saintigny, X van Santen, RA Clemendot, S Hutschka, F
Citation: X. Saintigny et al., A theoretical study of the solid acid catalyzed desulfurization of thiophene, J CATALYSIS, 183(1), 1999, pp. 107-118
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