Publications
Showing entries 621 - 640 out of 684
2008
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
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
Showing entries 621 - 640 out of 684