Publications of Matthias Scheffler

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)

Liu, W.; Ruiz, V. G.; Zhang, G.-X.; Santra, B.; Ren, X.; Scheffler, M.; Tkatchenko, A.: 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.; Xu, Y.; Hofmann, O. T.; Winkler, S.; Frisch, J.; Niederhausen, J.; Vollmer, A.; Blumstengel, S.; Henneberger, F.; Rinke, P. et al.; Scheffler, M.; Koch, N.: 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.; Rohr, D.; Hellgren, M.; Ren, X.; Rinke, P.; Rubio, A.; Scheffler, M.: 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.; Kaya, S.; Newberg, J. T.; Bluhm, H.; Mulakaluri, N.; Moritz, W.; Scheffler, M.; Nilsson, A.; Pentcheva, R.; Brown, G. E.,. J.: 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), pp. 2719 - 2733 (2013)

Jiang, H.; Gomez Abal, R.; Li, X.; Meisenbichler, C.; Ambrosch-Draxl, C.; Scheffler, M.: FHI-gap: A GW code based on the all-electron augmented plane wave method. Computer Physics Communications 184 (2), pp. 348 - 366 (2013)

Blum, V.; Rossi, M.; Scheffler, M.: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)

Rossi, M.; Scheffler, M.; Blum, V.: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 117 (18), pp. 5574 - 5584 (2013)

Marom, N.; Caruso, F.; Ren, X.; Hofmann, O. T.; Körzdörfer, T.; Chelikowsky, J. R.; Rubio, A.; Scheffler, M.; Rinke, P.: Benchmark of GW methods for azabenzenes. Physical Review B 86 (24), 245127 (2012)

Liu, W.; Carrasco, J.; Santra, B.; Michaelides, A.; Scheffler, M.; Tkatchenko, A.: Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B 86 (24), 245405 (2012)