Publications
Showing entries 561 - 580 out of 618
2007
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
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
Showing entries 561 - 580 out of 618