Publications
Showing entries 461 - 480 out of 632
2010
Leitner M, Vogtenhuber D, Pfeiler W, Püschl W. Monte-Carlo Simulation Of Atom Kinetics In Intermetallics: Correcting The Jump Rates In Ni3Al. Intermetallics. 2010;18(5):1091-1098. doi: 10.1016/j.intermet.2010.02.017
Sklenak S, Andrikopoulos PC, Boekfa B, Jansang B, Novakova J, Benco L et al. N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study. Journal of Catalysis. 2010;272(2):262-274. doi: 10.1016/j.jcat.2010.04.008
Surnev SL, Allegretti F, Parteder G, Franz T, Mittendorfer F, Andersen JN et al. One-Dimensional Oxide-Metal Hybrid Structures: Site-Specific Enhanced Reactivity for CO Oxidation. ChemPhysChem: a European journal of chemical physics and physical chemistry. 2010;11(12):2506-2509. doi: 10.1002/cphc.201000343
Cordin M, Lechner BAJ, Amann P, Menzel A, Bertel E, Franchini C et al. Phase transitions driven by competing interactions in low-dimensional systems. Europhysics Letters. 2010;92(2):26004 . doi: 10.1209/0295-5075/92/26004
Chen XQ, Fu CL, Franchini C. Polymeric forms of carbon in dense lithium carbide. Journal of Physics: Condensed Matter. 2010;22(29):292201. doi: 10.1088/0953-8984/22/29/292201
Krajci M, Hafner J, Ledieu J, Fournee V, McGrath R. Quasiperiodic Pb monolayer on the fivefold i-Al-Pd-Mn surface: Structure and electronic properties. Physical Review B. 2010;82(8):085417. doi: 10.1103/PhysRevB.82.085417
Grüneis A, Marsman M, Kresse G. Second-order Moller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. Journal of Chemical Physics. 2010;133(7):074107. doi: 10.1063/1.3466765
Tanaka I, Hafner J, Wimmer E, Asahi R. Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 11–13 November 2009). Journal of Physics: Condensed Matter. 2010;22(38):380301. doi: 10.1088/0953-8984/22/38/380301
Track AM, Rissner F, Heimel G, Romaner L, Käfer D, Bashir A et al. Simultaneously Understanding the Geometric and Electronic Structure of Anthraceneselenolate on Au(111): A Combined Theoretical and Experimental Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2010;114(6):2677-2684. doi: 10.1021/jp9102756
Track AM, Rissner F, Heimel G, Romaner L, Käfer D, Bashir A et al. Simultaneously Understanding the Geometric and Electronic Structure of Anthraceneselenolate on Au(111): A Combined Theoretical and Experimental Study (vol 114C, pg 2677, 2010). The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2010;114(29):12838-12838. doi: 10.1021/jp105593n
Allegretti F, Parteder G, Gragnaniello L, Surnev SL, Netzer FP, Barolo A et al. Strained c(4 x 2) CoO(100)-like monolayer on Pd(100): Experiment and theory. Surface Science. 2010;604(5-6):529-534. doi: 10.1016/j.susc.2009.12.018
Krajci M, Hafner J, Ledieu J, Fournee V. Structural model of quasiperiodic Pb monolayer deposited on fivefold i-Al-Pd-Mn surface. In 6th International Conference on Aperiodic Crystals (APERIODIC'09). IOP Publishing Ltd. 2010. p. 1-6. (Journal of Physics: Conference Series; No. 1, Vol. 226). doi: 10.1088/1742-6596/226/1/012005
Franchini C, Sanna A, Marsman M, Kresse G. Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW + vertex-corrections study. Physical Review B. 2010;81(8):085213. doi: 10.1103/PhysRevB.81.085213
Deniozou T, Addou R, Shukla A, Heggen M, Feuerbacher M, Krajci M et al. Structure of the (010) surface of the orthorhombic complex metallic alloy T-Al-3(Mn,Pd). Physical Review B. 2010;81(12):125418. doi: 10.1103/PhysRevB.81.125418
Stroppa A, Marsman M, Kresse G, Picozzi S. The multiferroic phase of DyFeO3: an ab initio study. New Journal of Physics. 2010;12:093026. doi: 10.1088/1367-2630/12/9/093026
Kim YS, Marsman M, Kresse G, Tran F, Blaha P. Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors. Physical Review B. 2010;82(20):205212. doi: 10.1103/PhysRevB.82.205212
Zeleny M, Natterer FD, Biedermann A, Hafner J. Ultrathin Mn layers on Rh(001): Investigations using scanning tunneling microscopy and density functional calculations. Physical Review B. 2010;82(16):165422. doi: 10.1103/PhysRevB.82.165422
2009
Seriani N, Harl J, Mittendorfer F, Kresse G. A first-principles study of bulk oxide formation on Pd (100). Journal of Chemical Physics. 2009;131(5):054701. doi: 10.1063/1.3187935
Zeleny M, Sob M, Hafner J. Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods. Physical Review B. 2009;79(13):134421 . doi: 10.1103/PhysRevB.79.134421
Seriani N. Ab initio thermodynamics of lithium oxides: from bulk phases to nanoparticles. Nanotechnology. 2009;20(44):445703. doi: 10.1088/0957-4484/20/44/445703
Showing entries 461 - 480 out of 632