Publications
Showing entries 561 - 580 out of 603
2007
Hafner J, Spisak D. Morphology and magnetism of Fe-n clusters (n=1-9) supported on a Pd(001) substrate. Physical Review B. 2007;76(9):094420 . doi: 10.1103/PhysRevB.76.094420
Mittendorfer F, Seriani N, Dubay O, Kresse G. Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions. Physical Review B. 2007;76(23):233413. doi: 10.1103/PhysRevB.76.233413
Benco L, Bucko T, Grybos R, Hafner J, Sobalik Z, Dedecek J et al. Multiple adsorption of NO on Fe2+ cations in the a- and ß-Positions of ferrierite: An experimental and density functional study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2007;111(26):9393-9402. doi: 10.1021/jp0724018
Westerström R, Gustafson J, Resta A, Mikkelsen A, Andersen JN, Lundgren E et al. Oxidation of Pd(553): From ultrahigh vacuum to atmospheric pressure. Physical Review B. 2007;76(15):155410. doi: 10.1103/PhysRevB.76.155410
Blonski P, Kiejna A, Hafner J. Oxygen adsorption on the clean and O-precovered Fe (110) and (100) surfaces. Journal of Physics: Condensed Matter. 2007;19(9):096011. doi: 10.1088/0953-8984/19/9/096011
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
Showing entries 561 - 580 out of 603