Publications
Showing entries 441 - 460 out of 603
2010
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 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).
Showing entries 441 - 460 out of 603