The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study von Broclawik, E., Góra-Marek, K., Radoń, M., Bučko, T., Stępniewski, A.

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Ab initio calculations of free-energy reaction barriers von Bucko, T

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Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first C C bond formation von Baltrusaitis, J, Bucko, T, Michaels, W, Makkee, M, Mul, G

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Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first CC bond formation von Baltrusaitis, J., Bučko, T., Michaels, W., Makkee, M., Mul, G.

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Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling von Bucko, T, Hafner, J

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Adsorption and Vibrational Spectroscopy of CO on Mordenite:  Ab initio Density-Functional Study von Bučko, T, Hafner, J, Benco, L

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Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study von Bučko, Tomáš, Chibani, Siwar, Paul, Jean-François, Cantrel, Laurent, Badawi, Michael

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Geometry optimization of periodic systems using internal coordinates von Bucko, Tomás, Hafner, Jürgen, Angyán, János G

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Dehydrogenation of propane over Zn MOR. Static and dynamic reaction energy diagram von Benco, L., Bucko, T., Hafner, J.

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Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram von Benco, L, Bucko, T, Hafner, J

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Adsorption and vibrational spectroscopy of ammonia at mordenite: ab initio study von Bucko, T, Hafner, J, Benco, L

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Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods von Hafner, J., Benco, L., Bučko, T.

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Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite:  An ab Initio Study von Bucko, T, Hafner, J, Benco, L

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A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2 on Active Sites in Mordenite von Benco, L, Bucko, T, Hafner, J, Toulhoat, H

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Theoretical Investigation of CO Interaction with Copper Sites in Zeolites:  Periodic DFT and Hybrid Quantum Mechanical/Interatomic Potential Function Study von Bludský, Ota, Silhan, Martin, Nachtigall, Petr, Bucko, T, Benco, L, Hafner, J

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A Density Functional Theory Study of Molecular and Dissociative Adsorption of H 2 on Active Sites in Mordenite von Benco, L., Bucko, T., Hafner, J., Toulhoat, H.

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Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption von Benco, L, Bucko, T, Hafner, J, Toulhoat, H

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Multiple Adsorption of NO on Fe2+ Cations in the α- and β-Positions of Ferrierite:  An Experimental and Density Functional Study von Benco, L, Bucko, T, Grybos, R, Hafner, J, Sobalik, Z, Dedecek, J, Sklenak, S, Hrusak, J

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Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study von Benco, L, Bucko, T, Grybos, R, Hafner, J, Sobalik, Z, Dedecek, J, Hrusak, J

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Ab initio density functional investigation of the (001) surface of mordenite von Bucko, T., Benco, L., Demuth, Th, Hafner, J.

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