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Hafner J, Benco L, Bucko T. Acid-based catalysis in zeolites investigated by density-functional methods. Topics in Catalysis. 2006;37(1):41-54. doi: 10.1007/s11244-006-0003-z

Gajdos M, Hummer K, Furthmüller J, Bechstedt F. Linear optical properties in the projector-augmented wave methodology. Physical Review B. 2006;73(4):045112. doi: 10.1103/PhysRevB.73.045112


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Spisak D, Hafner J. Diffusion mechanisms for iron on tungsten. In Rantala T, editor, NCSS-5. Selected papers of the Fifth Nordic Conference on Surface Science: Tampere, Finland, 22-25 September 2004. Amsterdam u.a.: Elsevier BV, North-Holland. 2005. p. 55-61. (Surface Science; No. 1, Vol. 584). doi: 10.1016/j.susc.2004.12.037

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Demuth T, Rozanska X, Benco L, Hafner J, van Santen RA, Toulhoat H. Catalytic isomerization of 2-pentene in H-ZSM-22 - A DFT investigation. Journal of Catalysis. 2003;214(1):68-77. doi: 10.1016/S0021-9517(02)00074-X

Bucko T, Benco L, Hafner J. Defect sites at the (001) surface of mordenite: An ab initio study. Journal of Chemical Physics. 2003;118(18):8437-8445. doi: 10.1063/1.1565321


Bucko T, Benco L, Demuth T, Hafner J. Ab initio density functional investigation of the (001) surface of mordenite. Journal of Chemical Physics. 2002;117(15):7295-7305. doi: 10.1063/1.1507102

Spisak D, Hafner J. Shear instability of γ-Fe in bulk and in ultrathin films. Physical Review Letters. 2002;88(5):056101. doi: 10.1103/PhysRevLett.88.056101


Mittendorfer F, Hafner J. A DFT study of the adsorption of thiophene on Ni(1 0 0). Surface Science. 2001;492(1-2):27-33. doi: 10.1016/S0039-6028(01)01424-8

Benco L, Tunega D, Hafner J, Lischka H. Ab initio density functional theory applied to the structure and proton dynamics of clays. Chemical Physics Letters. 2001;333(6):479-484. doi: 10.1016/S0009-2614(00)01412-3

Spisak D, Lorenz R, Hafner J. Ab initio study of hexagonal Fe/Ru multilayers. Journal of Applied Physics. 2001;89(11 II):7080-7082. doi: 10.1063/1.1358826

Demuth T, Benco L, Hafner J, Toulhoat H. Adsorption of water in mordenite - An ab initio study. International Journal of Quantum Chemistry. 2001;84(1):110-116. doi: 10.1002/qua.1312