Publications of Matthias Scheffler

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

Caruso, F.; Atalla, V.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P.: 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.; Tkatchenko, A.; Scheffler, M.; Car, R.: 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.; Klimeš, J.; Tkatchenko, A.; Alfè, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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.; Yoon, M.; Park, C.; Atalla, V.; Scheffler, M.: 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.; Dubslaff, M.; Oliveira , M. H.; Hanke, M.; Fromm, F.; Seyller, T.; Nemec, L.; Blum, V.; Scheffler, M.; Lopes, J. M. J. et al.; Riechert, H.: 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.; Atalla, V.; Moll, N.; Rinke, P.; Scheffler, M.: Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New Journal of Physics 15 (12), 123028 (2013)

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

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

Hofmann, O. T.; Deinert, J.-C.; Xu, Y.; Rinke, P.; Stähler, J.; Wolf, M.; Scheffler, M.: 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.; Klimeš, J.; Tkatchenko, A.; Alfé, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: 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.; Scheffler, M.; Metiu, H.: 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), pp. 18475 - 18483 (2013)

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

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

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

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

Ghiringhelli, L. M.; Gruene, P.; Lyon, J. T.; Rayner, D. M.; Meijer, G.; Fielicke, A.; Scheffler, M.: 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.; Sicolo, S.; Levchenko, S. V.; Sauer, J.; Scheffler, M.: Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO(100). Physical Review Letters 111 (4), 045502 (2013)

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