Publications of Matthias Scheffler

Smith, S.C., M. Yoon, C. Park, V. Atalla and M. Scheffler: Understanding charge-transfer phenomena in a canonical electron donor-acceptor complex: Tetrathiafulvalene (TTF)-Tetracyanoquinodimethane (TCNQ). Abstracts of Papers of the American Chemical Society 247, Enfl 349 (2014).

Schumann, T., M. Dubslaff, M.H. Oliveira , M. Hanke, F. Fromm, T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M.J. Lopes and H. Riechert: Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy. New Journal of Physics 15 (12), 123034 (2013).

Hofmann, O.T., V. Atalla, N. Moll, P. Rinke and M. Scheffler: Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New Journal of Physics 15 (12), 123028 (2013).

Zhang, I.Y., X. Ren, P. Rinke, V. Blum and M. Scheffler: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics 15 (12), 123033 (2013).

Xu, Y., O.T. Hofmann, R. Schlesinger, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, N. Koch, P. Rinke and M. Scheffler: Space-Charge Transfer in Hybrid Inorganic-Organic Systems. Physical Review Letters 111 (22), 226802 (2013).

Hofmann, O.T., J.-C. Deinert, Y. Xu, P. Rinke, J. Stähler, M. Wolf and M. Scheffler: Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10¯10). The Journal of Chemical Physics 139 (17), 174701 (2013).

Santra, B., J. Klimeš, A. Tkatchenko, D. Alfé, B. Slater, A. Michaelides, R. Car and M. Scheffler: On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. The Journal of Chemical Physics 139 (15), 154702 (2013).

Bhattacharya, S., S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of Mg_MO_x. Physical Review Letters 111 (13), 135501 (2013).

Yu, J., M. Scheffler and H. Metiu: Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces. The Journal of Physical Chemistry C 117 (36), 18475–18483 (2013).

Baldauf, C., K. Pagel, S. Warnke, G.von Helden, B. Koksch, V. Blum and M. Scheffler: How Cations Change Peptide Structure. Chemistry-a European Journal 19 (34), 11224–11234 (2013).

Hansen, K., G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko and Müller Klaus-Robert: Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), 3404–3419 (2013).

Nemec, L., V. Blum, P. Rinke and M. Scheffler: Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters 111 (6), 065502 (2013).

Caruso, F., P. Rinke, X. Ren, A. Rubio and M. Scheffler: Self-consistent GW: an all-electron implementation with localized basis functions. Physical Review B 88 (7), 075105 (2013).

Ghiringhelli, L.M., P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke and M. Scheffler: Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New Journal of Physics 15 (8), 083003 (2013).

Richter, N., S. Sicolo, S.V. Levchenko, J. Sauer and M. Scheffler: Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO(100). Physical Review Letters 111 (4), 045502 (2013).

Ren, X., P. Rinke, G.E. Scuseria and M. Scheffler: Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks. Physical Review B 88 (3), 035120 (2013).

Liu, W., V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler and A. Tkatchenko: Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response. New Journal of Physics 15 (5), 053046 (2013).

Schlesinger, R., Y. Xu, O.T. Hofmann, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, P. Rinke, M. Scheffler and N. Koch: Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Physical Review B 87 (15), 155311 (2013).

Caruso, F., D. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio and M. Scheffler: Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Physical Review Letters 110 (14), 146403 (2013).

Kendelewicz, T., S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva and G.E.J. Brown: X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe₃O₄(001) Surface at Near-Ambient Conditions. The Journal of Physical Chemistry C 117 (6), 2719–2733 (2013).