Publications
Showing entries 581 - 600 out of 618
2007
Bucko T, Benco L, Hafner J, Angyan JG. Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects. Journal of Catalysis. 2007;250(1):171-183. doi: 10.1016/j.jcat.2007.05.025
Krajci M, Hafner J. Pseudomorphic quasiperiodic alkali metal monolayers on an i-Al-Pd-Mn surface. Physical Review B. 2007;75(22):224205. doi: 10.1103/PhysRevB.75.224205
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
Showing entries 581 - 600 out of 618