Publications of Matthias Scheffler
All genres
Journal Article (605)
2014
Journal Article
, , , 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).
2013
Journal Article
, , , , , , L. Nemec, V. Blum, M. Scheffler, and : 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).
Journal Article
O.T. Hofmann, V. Atalla, , 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).
Journal Article
I.Y. Zhang, 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).
Journal Article
Y. Xu, O.T. Hofmann, , , , , , , , , P. Rinke and M. Scheffler: Space-Charge Transfer in Hybrid Inorganic-Organic Systems. Physical Review Letters 111 (22), 226802 (2013).
Journal Article
O.T. Hofmann, 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).
Journal Article
B. Santra, , A. Tkatchenko, , , , 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).
Journal Article
S. Bhattacharya, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMOx. Physical Review Letters 111 (13), 135501 (2013).
Journal Article
, M. Scheffler and : 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).
Journal Article
C. Baldauf, K. Pagel, S. Warnke, G.von Helden, , V. Blum and M. Scheffler: How Cations Change Peptide Structure. Chemistry-a European Journal 19 (34), 11224–11234 (2013).
Journal Article
K. Hansen, , , , , M. Scheffler, , A. Tkatchenko and : Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), 3404–3419 (2013).
Journal Article
L. Nemec, V. Blum, P. Rinke and M. Scheffler: Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters 111 (6), 065502 (2013).
Journal Article
F. Caruso, 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).
Journal Article
L.M. Ghiringhelli, P. Gruene, J.T. Lyon, , 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).
Journal Article
N. Richter, , S.V. Levchenko, and M. Scheffler: Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO(100). Physical Review Letters 111 (4), 045502 (2013).
Journal Article
X. Ren, P. Rinke, and M. Scheffler: Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks. Physical Review B 88 (3), 035120 (2013).
Journal Article
W. Liu, 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).
Journal Article
, Y. Xu, O.T. Hofmann, , , , , , , P. Rinke, M. Scheffler and : 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).
Journal Article
, , , , N. Mulakaluri, , M. Scheffler, , and : 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).