Publications of Matthias Scheffler
All genres
Journal Article (593)
2014
Journal Article
W. Liu, A. Tkatchenko and M. Scheffler: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), 3369–3377 (2014).
Journal Article
C. Carbogno, , and M. Scheffler: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014).
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, , M. Scheffler and : Origins of optical absorption and emission lines in AlN. Applied Physics Letters 105 (11), 111104 (2014).
Journal Article
, P. Rinke, , M. Scheffler and : Effects of strain on the band structure of group-III nitrides. Physical Review B 90 (12), 125118 (2014).
Journal Article
M. Rossi, 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).
Journal Article
F. Caruso, V. Atalla, , 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).
Journal Article
, A. Tkatchenko, M. Scheffler and : 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).
Journal Article
B. Santra, , A. Tkatchenko, , , , 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).
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).