Publications of Matthias Scheffler

Rossi, M., S. Chutia, M. Scheffler and V. Blum: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala₅-LysH⁺. The Journal of Physical Chemistry A 118 (35), 7349–7359 (2014).

Caruso, F., V. Atalla, X. Ren, A. Rubio, M. Scheffler and P. Rinke: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 90 (8), 085141 (2014).

DiStasio, R.A., A. Tkatchenko, M. Scheffler and R. Car: Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications. Abstracts of Papers of the American Chemical Society 248, Phys 55 (2014).

Santra, B., J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Scheffler: Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures. Abstracts of Papers of the American Chemical Society 248, Comp 199 (2014).

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).