Publications of Matthias Scheffler
All genres
Journal Article (600)
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).
Journal Article
H. Jiang, R. Gomez Abal, X. Li, , and M. Scheffler: FHI-gap: A GW code based on the all-electron augmented plane wave method. Computer Physics Communications 184 (2), 348–366 (2013).
Journal Article
V. Blum, M. Rossi and M. Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft 7291695 (2013).
Journal Article
M. Rossi, M. Scheffler and V. Blum: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 117 (18), 5574–5584 (2013).
Journal Article
, F. Caruso, X. Ren, O.T. Hofmann, , , A. Rubio, M. Scheffler and P. Rinke: Benchmark of GW methods for azabenzenes. Physical Review B 86 (24), 245127 (2012).
Journal Article
W. Liu, , B. Santra, , M. Scheffler and A. Tkatchenko: Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B 86 (24), 245405 (2012).