Publications
Showing entries 621 - 631 out of 631
2003
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
Tunega D, Benco L, Haberhauer G, Gerzabek MH, Lischka H. Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2002;106(44):11515-11525.
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
Benco L, Tunega D, Hafner J, Lischka H. Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study. American Mineralogist: an international journal of earth and planetary materials. 2001;86(9):1057-1065.
2000
Hafner R, Spisak D, Lorenz R, Hafner J. Ab initio local-spin-density study of oscillatory exchange coupling and spin density waves in Fe/Cr multilayers. Journal of Applied Physics. 2000;87(9 II):5756-5758. doi: 10.1063/1.372512
Duschek R, Mittendorfer F, Blyth RIR, Netzer FP, Hafner J, Ramsey MG. The adsorption of aromatics on sp-metals: Benzene on Al(111). Chemical Physics Letters. 2000;318(1-3):43-48. doi: 10.1016/S0009-2614(99)01457-8
Showing entries 621 - 631 out of 631