Publications of Matthias Scheffler

Kim, H.-J., A. Tkatchenko, J.-H. Cho and M. Scheffler: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (2012).

Jiang, H., P. Rinke and M. Scheffler: Electronic properties of lanthanide oxides from the GW perspective. Physical Review B 86 (12), 125115 (2012).

Ren, X., P. Rinke, C. Joas and M. Scheffler: Random-phase approximation and its applications in computational chemistry and materials science. Journal of Materials Science 47 (21), 7447–7471 (2012).

Yan, Q., P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler and C.G. Van de Walle: Strain effects and band parameters in MgO, ZnO, and CdO. Applied Physics Letters 101 (15), 152105 (2012).

Zhang, G.-X., A. Tkatchenko, J. Paier, H. Appel and M. Scheffler: Van der Waals Interactions in Ionic and Semiconductor Solids. Physical Review Letters 107 (24), 245501 (2011).

Marom, N., A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler and L. Kronik: Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 7 (12), 3944–3951 (2011).

Santra, B., J. Klimes, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car and M. Scheffler: Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters 107 (18), 185701 (2011).

Estreicher, S.K., D.J. Backlund, C. Carbogno and M. Scheffler: Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange-Correlation Functional. Angewandte Chemie International Edition 50 (43), 10221–10225 (2011).

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).