Publications

2007


Paier J, Marsman M, Kresse G. Why does the B3LYP hybrid functional fail for metals? Journal of Chemical Physics. 2007;127(2):024103. doi: 10.1063/1.2747249

2006


Paier J, Marsman M, Hummer K, Kresse G, Gerber IC, Angyan JG. Screened hybrid density functionals applied to solids (vol 124, pg 154709 2006). Journal of Chemical Physics. 2006 Dec 28;125(24):249901. doi: 10.1063/1.2403866

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

2005


Franchini C, Bayer V, Podloucky R, Paier J, Kresse G. Density functional theory study of MnO by a hybrid functional approach. Physical Review B. 2005;72(4):045132. doi: 10.1103/PhysRevB.72.045132

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

Spisak D, Hafner J. Theoretical study of iron films on tungsten. In Jiki Gakkai NO, editor, Intermag Asia 2005 : digests of th IEEE International Magnetics Conference : April 4-8, 2005, Nagoya Congress Center, Nagoya, Japan. PIscataway, NJ: IEEE. 2005. p. 385-386 doi: 10.1109/INTMAG.2005.1463621

Reith D, Püschl W, Pfeiler W, Haider F. Vacancy walk and its impact on the character of phase transitions. In Howe JM, editor, Proceedings of an International Conference on Solid→Solid Phase Transformations in Inorganic Materials 2005: held at the Pointe Hilton Resort at Squaw Peak, Phoenix, Arizona, USA, May 29-June 3, 2005. Vol. 2. Warrendale, Pa : TMS. 2005. p. 765-770

2004


2003


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

2002


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

2001


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