Publications of Matthias Scheffler

Freund, H.-J.; Meijer, G.; Scheffler, M.; Schlögl, R.; Wolf, M.: CO oxidation as a prototypical reaction for heterogeneous processes. Angewandte Chemie International Edition 50 (43), pp. 10064 - 10094 (2011)

Beret, E. C.; Ghiringhelli, L. M.; Scheffler, M.: Free gold clusters: beyond the static, monostructure description. Faraday Discussions 152 (1), pp. 153 - 167 (2011)

Yoon, M.; Miyamoto, Y.; Scheffler, M.: Enhanced dipole moments in photo-excited TTF–TCNQ dimers. New Journal of Physics 13 (7), 073039 (2011)

Ren, X.; Tkatchenko, A.; Rinke, P.; Scheffler, M.: Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. Physical review letters 106, 153003 (2011)

Tkatchenko, A.; Rossi, M.; Blum, V.; Ireta, J.; Scheffler, M.: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 106, 118102 (2011)

Arndt, S.; Laugel, G.; Levchenko, S. V.; Horn, R.; Baerns, M.; Scheffler, M.; Schlögl, R.; Schomäcker, R.: A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane. Catalysis Reviews: Science and Engineering 53 (4), pp. 424 - 514 (2011)

Fichthorn, K. A.; Tiwary, Y.; Hammerschmidt, T.; Kratzer, P.; Scheffler, M.: Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B 83, 195328 (2011)

Yan, Q.; Rinke, P.; Winkelnkemper, M.; Qteish, A.; Bimberg, D.; Scheffler, M.; Van de Walle, C. G.: Band parameters and strain effects in ZnO and group-III nitrides. Semiconductor Science and Technology 26, 014037 (2011)

Havu, P.; Blum, V.; Havu, V.; Rinke, P.; Scheffler, M.: Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory. Physical Review B 82 (161418(R)) (2010)

Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M.: First-principles modeling of localized d states with the GW@LDA+U approach. Physical Review B 82 (4), 045108 (2010)

Myrach, P.; Nilius, N.; Levchenko, S. V.; Gonchar, A.; Risse, T.; Dinse, K.-P.; Boatner, L. A.; Frandsen, W.; Horn, R.; Freund, H.-J. et al.; Schlögl, R.; Scheffler, M.: Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (7), pp. 854 - 862 (2010)

Mulakaluri, N.; Pentcheva, R.; Scheffler, M.: Coverage-dependent adsorption mode of water on Fe₃O₄(001): Insights from first principles calculations. Journal of Physical Chemistry C 114 (25), pp. 11148 - 11156 (2010)

Tkatchenko, A.; Romaner, L.; Hofmann, O. T.; Zojer, E.; Ambrosch-Draxl, C.; Scheffler, M.: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin 35 (6), pp. 435 - 442 (2010)

Hammerschmidt, T.; Kratzer, P.; Scheffler, M.: Erratum: Analytic many-body potential for InAsÕGaAs surfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B 77, 235303 (2008)]. Physical Review B 81 (15), 159905(E) (2010)

Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M.: Electronic band structure of zirconia and hafnia polymorphs from the GW perspective. Physical Review B 81 (8), pp. 085119-1 - 085119-9 (2010)

Piccinin, S.; Zafeiratos, S.; Stampfl, C.; Hansen, T. W.; Hävecker, M.; Teschner, D.; Bukhtiyarov, V. I.; Girgsdies, F.; Knop-Gericke, A.; Schlögl, R. et al.; Scheffler, M.: Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation. Physical Review Letters 104 (3), 035503 (2010)

Marom, N.; Tkatchenko, A.; Scheffler, M.; Kronik, L.: Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers. Journal of Chemical Theory and Computation 6 (1), pp. 81 - 90 (2010)

Hashemifar, S. J.; Kratzer, P.; Scheffler, M.: Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study. Physical Review B 82 (21), 214417 (2010)

Piccinin, S.; Nguyen, N. L.; Stampfl, C.; Scheffler, M.: First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry 20, pp. 10521 - 10527 (2010)

Rossi, M.; Blum, V.; Kupser, P.; Helden, G. v.; Bierau, F.; Pagel, K.; Meijer, G.; Scheffler, M.: Secondary Structure of Ac-Ala_n-LysH⁺ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 1 (24), pp. 3465 - 3470 (2010)