Compensation effect. A DFT study of the activation of N2O over M-CHA (M=Fe2+, Co2+, RuO2+, RuO+) von Benco, L.

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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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Upper Limit of the O−H···O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure von Benco, L., Tunega, D., Hafner, J., Lischka, H.

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Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study von Demuth, T, Hafner, J, Benco, L, Toulhoat, H

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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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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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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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Adsorption of NO on Pd-Exchanged Mordenite: Ab Initio DFT Modeling von Grybos, R, Hafner, J, Benco, L, Raybaud, P

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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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Structure of Active Sites in Pd-Exchanged Mordenite:  A Density Functional Investigation von Grybos, R, Hafner, J, Benco, L, Toulhoat, H

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Physisorption and Chemisorption of Some n-Hydrocarbons at the Brønsted Acid Site in Zeolites 12-Membered Ring Main Channels:  Ab Initio Study of the Gmelinite Structure von Benco, L, Hafner, J, Hutschka, F, Toulhoat, H

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

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Density functional study of structures and mechanical properties of Y-doped α-SiAlONs von Benco, L., Hafner, J., Lences, Z., Sajgalik, P.

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