Publications
Showing entries 461 - 480 out of 618
2010
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 Y-S, 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
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 Y-S, 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
Showing entries 461 - 480 out of 618