Publications of Matthias Scheffler
All genres
Journal Article (600)
2015
Journal Article
, , , , A. Rubio, M. Scheffler and P. Rinke: Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Physical Review B 91 (16), 165110 (2015).
Journal Article
F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, , , M. Scheffler and V. Blum: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT. Physical Chemistry Chemical Physics 17 (11), 7373–7385 (2015).
Journal Article
L.M. Ghiringhelli, , S.V. Levchenko, and M. Scheffler: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015).
Journal Article
, O.T. Hofmann, P. Rinke, M. Scheffler, and : Multiscale approach to the electronic structure of doped semiconductor surfaces. Physical Review B 91 (7), 075311 (2015).
Journal Article
F. Schubert, K. Pagel, M. Rossi, S. Warnke, , , G.von Helden, V. Blum, C. Baldauf and M. Scheffler: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), 5376–5385 (2015).
Journal Article
, M. Scheffler and K. Reuter: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), 1199–1209 (2015).
2014
Journal Article
S. Bhattacharya, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics 16 (12), 123016 (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).
Journal Article
, , 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).