Publications
Showing entries 601 - 620 out of 636
2007
Fuchs F, Furthmüller J, Bechstedt F, Shishkin M, Kresse G. Quasiparticle band structure based on a generalized Kohn-Sham scheme. Physical Review B. 2007;76(11):115109. doi: 10.1103/PhysRevB.76.115109
Stierle A, Streitel R, Nolte P, Vlad A, Costina I, Marsman M et al. Real time observation of ultrathin epitaxial oxide growth during alloy oxidation. New Journal of Physics. 2007;9:331. doi: 10.1088/1367-2630/9/9/331
Jahnatek M, Krajci M, Hafner J. Response of trialuminides to [110] uniaxial loading: An ab initio study for Al3 (Sc,Ti,V). Physical Review B. 2007;76(1):014110. doi: 10.1103/PhysRevB.76.014110
Shishkin M, Kresse G. Self-consistent GW calculations for semiconductors and insulators. Physical Review B. 2007;75(23):235102. doi: 10.1103/PhysRevB.75.235102
East A, Hafner J. Short-range order in liquid aluminum chloride: Ab initio molecular dynamics simulations and quantum-chemical calculations. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2007;111(19):5316-5321. doi: 10.1021/jp070517y
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
Showing entries 601 - 620 out of 636