Publications
Showing entries 461 - 480 out of 603
2009
Wrobel J, Kurzydlowski KJ, Hummer K, Kresse G, Piechota J. Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional. Physical Review B. 2009;80(15):155124 . doi: 10.1103/PhysRevB.80.155124
Paier J, Asahi R, Nagoya A, Kresse G. Cu2ZnSnS4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study. Physical Review B. 2009;79(11):115126. doi: 10.1103/PhysRevB.79.115126
Blonski P, Hafner J. Density-functional theory of the magnetic anisotropy of nanostructures: an assessment of different approximations. Journal of Physics: Condensed Matter. 2009;21(42):426001. doi: 10.1088/0953-8984/21/42/426001
Dianat A, Seriani N, Ciacchi LC, Pompe W, Cuniberti G, Bobeth M. Dissociative Adsorption of Methane on Surface Oxide Structures of Pd-Pt Alloys. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2009;113(50):21097-21105. doi: 10.1021/jp905689t
Africh C, Koehler L, Esch F, Corso M, Dri C, Bucko T et al. Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide. Journal of the American Chemical Society. 2009;131(9):3253-3259. doi: 10.1021/ja808100f
Wang L, Rangger GM, Romaner L, Heimel G, Bucko T, Ma Z et al. Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability. Advanced Functional Materials. 2009;19(23):3766-3775. doi: 10.1002/adfm.200901152
Dona E, Cordin M, Deisl C, Bertel E, Franchini C, Zucca R et al. Halogen-Induced Corrosion of Platinum. Journal of the American Chemical Society. 2009;131(8):2827-2829. doi: 10.1021/ja809674n
Hummer K, Harl J, Kresse G. Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors. Physical Review B. 2009;80(11):115205. doi: 10.1103/PhysRevB.80.115205
Chen X-Q, Fu CL, Franchini C, Podloucky R. Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO. Physical Review B. 2009;80(9):094527. doi: 10.1103/PhysRevB.80.094527
Hu C-H, Oganov AR, Lyakhov AO, Zhou H, Hafner J. Insulating states of LiBeH3 under extreme compression. Physical Review B. 2009;79(13):134116. doi: 10.1103/PhysRevB.79.134116
Grybos R, Benco L, Bucko T, Hafner J. Interaction of NO molecules with Pd clusters: Ab initio density-functional study. Journal of Computational Chemistry. 2009;30(12):1910-1922. doi: 10.1002/jcc.21174
Franchini C, Zabloudil J, Podloucky R, Allegretti F, Li F, Surnev SL et al. Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100). Journal of Chemical Physics. 2009;130(12):124707. doi: 10.1063/1.3097957
Westerström R, Weststrate CJ, Gustafson J, Mikkelsen A, Schnadt J, Andersen JN et al. Lack of surface oxide layers and facile bulk oxide formation on Pd(110). Physical Review B. 2009;80(12):125431 . doi: 10.1103/PhysRevB.80.125431
Blonski P, Hafner J. Magnetic anisotropy of transition-metal dimers: Density functional calculations. Physical Review B. 2009;79(22):224418. doi: 10.1103/PhysRevB.79.224418
Krajci M, Hafner J. Magnetism at surfaces and defects in icosahedral Al-Pd-Mn quasicrystals. Physical Review B. 2009;80(21):214419. doi: 10.1103/PhysRevB.80.214419
Grüneis A, Marsman M, Harl J, Schimka L, Kresse G. Making the random phase approximation to electronic correlation accurate. Journal of Chemical Physics. 2009;131(15):154115. doi: 10.1063/1.3250347
Bucko T, Benco L, Dubay O, Dellago C, Hafner J. Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling. Journal of Chemical Physics. 2009;131(21):214508. doi: 10.1063/1.3265715
Grybos R, Benco L, Bucko T, Hafner J. Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pdn (n=1-6) clusters in mordenite. Journal of Chemical Physics. 2009;130(10):104503 . doi: 10.1063/1.3079542
Georgieva I, Benco L, Tunega D, Trendafilova N, Hafner J, Lischka H. Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: A periodic density functional theory study. Journal of Chemical Physics. 2009;131(5):054101 . doi: 10.1063/1.3182850
Zeleny M, Sob M, Hafner J. Noncollinear magnetism in manganese nanostructures. Physical Review B. 2009;80(14):144414. doi: 10.1103/PhysRevB.80.144414
Showing entries 461 - 480 out of 603