Publications
Showing entries 601 - 620 out of 631
2007
Oberhofer H, Dellago C, Boresch S. Single molecule pulling with large time steps. Physical Review E. 2007;75(6):061106. doi: 10.1103/PhysRevE.75.061106
Spisak D, Hafner J. Spin-flop structure at an antiferromagnetic/ferromagnetic interface: Mn/Fe(1 0 0). Surface Science. 2007;601(18):4348-4351. doi: 10.1016/j.susc.2007.04.201
Hafner J, Spisak D. Structure and stability of the low-index surfaces of Fe3 Si: Ab initio density functional investigations. Physical Review B. 2007;75(19):195411. doi: 10.1103/PhysRevB.75.195411
Grybos R, Hafner J, Benco L, Toulhoat H. Structure of active sites in Pd-exchanged mordenite: A density functional investigation. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2007;111(17):6454-6464. doi: 10.1021/jp0662606
Klikovits J, Napetschnig E, Schmid MA, Seriani N, Dubay O, Kresse G et al. Surface oxides on Pd(111): STM and density functional calculations. Physical Review B. 2007;76(4):045405. doi: 10.1103/PhysRevB.76.045405
Kostelnik P, Seriani N, Kresse G, Mikkelsen A, Lundgren E, Blum V et al. The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study. Surface Science. 2007;601(6):1574-1581. doi: 10.1016/j.susc.2007.01.026
Warczok P, Mittendorfer F, Kresse G, Kroupa A, Ipser H, Richter K. Thermodynamic modelling of the partially ordered solid solution Hf5-xNbxGe4 supported by ab initio calculations. Solid State Sciences. 2007;9(2):159-165.
Krajci M, Hafner J. Topologically induced semiconductivity in icosahedral Al-Pd-Re and its approximants surface. Physical Review B. 2007;75(2):024116. doi: 10.1103/PhysRevB.75.024116
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
Jahnatek M, Krajci M, Hafner J. Interatomic bonding, elastic properties, and ideal strength of transition metal aluminides: A case study for Al3(V,Ti). Physical Review B. 2005;71(2):024101. doi: 10.1103/PhysRevB.71.024101
Waitz T, Spisak D, Hafner J, Karnthaler HP. Size-dependent martensitic transformation path causing atomic-scale twinning of nanocrystalline NiTi shape memory alloys. Europhysics Letters. 2005;71(1):98-103. doi: 10.1209/epl/i2005-10061-y
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
Spisak D, Hafner J. Theoretical analysis of ultrathin FCC Fe films on Cu(1 1 1) substrates. Journal of Magnetism and Magnetic Materials. 2004;272-276:1184-1185. doi: 10.1016/j.jmmm.2004.01.006
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
Showing entries 601 - 620 out of 631