Publications
Showing entries 581 - 600 out of 639
2007
Harl J, Kresse G, Sun LD, Hohage M, Zeppenfeld P. Ab initio reflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces. Physical Review B. 2007;76(3):035436. doi: 10.1103/PhysRevB.76.035436
Krajci M, Hafner J. Ab initio study of a quasiperiodic Na monolayer on a five-fold i-Al-Pd-Mn surface. Philosophical Magazine. 2007;87(18-21):2981-2988. doi: 10.1080/14786430701264137
Bayer V, Franchini C, Podloucky R. Ab initio study of the structural, electronic, and magnetic properties of MnO(100) and MnO(110). Physical Review B. 2007;75(3):035404. doi: 10.1103/PhysRevB.75.035404
Shishkin M, Marsman M, Kresse G. Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections. Physical Review Letters. 2007;99(24):246403. doi: 10.1103/PhysRevLett.99.246403
Benco L, Bucko T, Grybos R, Hafner J, Sobalik Z, Dedecek J et al. Adsorption of NO in Fe2+-exchanged ferrierite. A density functional theory study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2007;111(2):586-595. doi: 10.1021/jp065618v
East A, Bucko T, Hafner J. Carbocation branching observed in a simulation. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2007;111(27):5945-5947. doi: 10.1021/jp072327t
Termentzidis K, Hafner J. CO adsorption on a Au/Ni(111) surface alloy - a DFT study. Journal of Physics: Condensed Matter. 2007;19(24):246219. doi: 10.1088/0953-8984/19/24/246219
Kmiec D, Sepiol B, Sladecek M, Rennhofer M, Stankov S, Vogl G et al. Depth dependence of iron diffusion in Fe3Si studied with nuclear resonant scattering. Physical Review B. 2007;75(5):054306. doi: 10.1103/PhysRevB.75.054306
Allegretti F, Franchini C, Bayer V, Leitner M, Parteder G, Xu B et al. Epitaxial stabilization of MnO(111) overlayers on a Pd(100) surface. Physical Review B. 2007;75(22):224120. doi: 10.1103/PhysRevB.75.224120
Bayer V, Podloucky R, Franchini C, Allegretti F, Xu B, Parteder G et al. Formation of Mn3O4(001) on MnO(001): Surface and interface structural stability. Physical Review B. 2007;76(16):165428. doi: 10.1103/PhysRevB.76.165428
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
Showing entries 581 - 600 out of 639