Publications
Showing entries 481 - 500 out of 629
2009
Benco L, Bucko T, Hafner J. Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2009;113(43):18807-18816. doi: 10.1021/jp906901t
Stroppa A, Mittendorfer F, Andersen JN, Parteder G, Allegretti F, Surnev SL et al. Adsorption and Dissociation of CO on Bare and Ni-Decorated Stepped Rh(553) Surfaces. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2009;113(3):942-949. doi: 10.1021/jp806424t
Benco L, Tunega D. Adsorption of H2O, NH3 and C6H6 on alkali metal cations in internal surface of mordenite and in external surface of smectite: a DFT study. Physics and Chemistry of Minerals. 2009;36(5):281-290. doi: 10.1007/s00269-008-0276-9
Uzunova E, Göltl F, Kresse G, Hafner J. Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2009;113(13):5274-5291. doi: 10.1021/jp809927k
Csonka GI, Perdew JP, Ruzsinszky A, Philipsen PHT, Lebegue S, Paier J et al. Assessing the performance of recent density functionals for bulk solids. Physical Review B. 2009;79(15):155107. doi: 10.1103/PhysRevB.79.155107
Bauer E, Khan RT, Michor H, Royanian E, Grytsiv A, Melnychenko-Koblyuk N et al. BaPtSi3: A noncentrosymmetric BCS-like superconductor. Physical Review B. 2009;80(6).
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 XQ, 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 CH, 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
Showing entries 481 - 500 out of 629