Publications
Showing entries 581 - 600 out of 629
2007
Franchini C, Podloucky R, Paier J, Marsman M, Kresse G. Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations. Physical Review B. 2007;75(19):195128. doi: 10.1103/PhysRevB.75.195128
Da Silva JLF, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G. Hybrid functionals applied to rare-earth oxides: The example of ceria. Physical Review B. 2007;75(4):045121. doi: 10.1103/PhysRevB.75.045121
Jahnatek M, Krajci M, Hafner J. Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: A density functional study for Al3(Sc, Ti, V, Cr. Philosophical Magazine. 2007;87(11):1769-1794. doi: 10.1080/14786430601057946
Spisak D, Hafner J. Interface stabilization of Fe/Al(0 0 1) films by Ti interlayers - An ab-initio DFT study. Surface Science. 2007;582(1-3):69-78. doi: 10.1016/j.susc.2005.03.005
Oberhofer H, Dellago C. Large time-step, fast-switching free energy calculations with non-symplectic integrators. Israel Journal of Chemistry. 2007;47(2):215-223. doi: 10.1560/IJC.47.2.215
Hafner J. Materials simulations using VASP-a quantum perspective to materials science. Computer Physics Communications. 2007;177(1-2):6-13. doi: 10.1016/j.cpc.2007.02.045
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
Showing entries 581 - 600 out of 629