Publications
Showing entries 561 - 580 out of 631
2008
Wahl R, Vogtenhuber D, Kresse G. SrTiO3 and BaTiO3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals. Physical Review B. 2008;78(10):104116. doi: 10.1103/PhysRevB.78.104116
Klikovits J, Schmid MA, Merte LR, Varga P, Westerström R, Resta A et al. Step-Orientation-Dependent Oxidation: From 1D to 2D Oxides. Physical Review Letters. 2008;101(26):266104. doi: 10.1103/PhysRevLett.101.266104
Westerström R, Weststrate CJ, Resta A, Mikkelsen A, Schnadt J, Andersen JN et al. Stressing Pd atoms: Initial oxidation of the Pd(1 1 0) surface. Surface Science. 2008;602(14):2440-2447. doi: 10.1016/j.susc.2008.05.033
Beltran JI, Munoz MC, Hafner J. Structural, electronic and magnetic properties of the surfaces of tetragonal and cubic HfO2. New Journal of Physics. 2008;10:063031. doi: 10.1088/1367-2630/10/6/063031
Mattsson AE, Armiento R, Paier J, Kresse G, Wills JM, Mattsson TR. The AM05 density functional applied to solids. Journal of Chemical Physics. 2008;128:084714. doi: 10.1063/1.2835596
Stroppa A, Kresse G. The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies. New Journal of Physics. 2008;10:063020. doi: 10.1088/1367-2630/10/6/063020
Krajci M, Hafner J. Theory of quasicrystal surfaces: Probing the chemical reactivity by atomic and molecular adsorption. Surface Science. 2008;602(1):182–197. doi: 10.1016/j.susc.2007.10.003
Dennler S, Fromen MC, Casanove MJ, Pastor G, Morillo J, Hafner J. Towards atomic-scale design: A theoretical investigation of magnetic nanoparticles and ultrathin films. Microelectronics Journal. 2008;39:184–189. doi: 10.1016/j.mejo.2006.11.021
Hummer K. Vorbild: Wissenschaftlerin, "Austria's next Role Model" für Technik und Wissenschaft. Die Presse. 2008.
Hummer K. When clever meets smart: Women in Science. L'Oreal fördert Frauen in der Forschung. News. 2008.
2007
Stroppa A, Termentzidis K, Paier J, Kresse G, Hafner J. CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set. Physical Review B. 2007 Nov;76(19):195440. doi: 10.1103/PhysRevB.76.195440
Hummer K, Grüneis A, Kresse G. Structural and electronic properties of lead chalcogenides from first principles. Physical Review B. 2007 May 21;75(19):195211. doi: 10.1103/PhysRevB.75.195211
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
Showing entries 561 - 580 out of 631