Publications
Showing entries 481 - 500 out of 632
2009
Bechstedt F, Fuchs F, Kresse G. Ab-initio theory of semiconductor band structures: New developments and progress. Physica Status Solidi. B: Basic Research. 2009;246(8):1877-1892. doi: 10.1002/pssb.200945074
Kim YS, Hummer K, Kresse G. Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals. Physical Review B. 2009;80(3):035203 . doi: 10.1103/PhysRevB.80.035203
Harl J, Kresse G. Accurate Bulk Properties from Approximate Many-Body Techniques. Physical Review Letters. 2009;103(5):056401. doi: 10.1103/PhysRevLett.103.056401
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
Showing entries 481 - 500 out of 632