Publications of Matthias Scheffler

Freund, H.-J., G. Meijer, M. Scheffler, R. Schlögl and M. Wolf: Die CO-Oxidation als Modellreaktion für heterogene Prozesse. Angewandte Chemie 123 (43), 10242–10275 (2011).

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Marom, N., A. Tkatchenko, M. Scheffler and L. Kronik: 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), 81–90 (2010).

Hashemifar, S.J., P. Kratzer and M. Scheffler: 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., N.L. Nguyen, C. Stampfl and M. Scheffler: First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry 20, 10521–10527 (2010).