Publications of Matthias Scheffler

Hellgren, M.; Caruso, F.; Rohr, D. R.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P.: Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Physical Review B 91 (16), 165110 (2015)

Schubert, F.; Rossi, M.; Baldauf, C.; Pagel, K.; Warnke, S.; Helden, G. v.; Filsinger, F.; Kupser, P.; Meijer, G.; Salwiczek, M. et al.; Koksch, B.; Scheffler, M.; Blum, V.: 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), pp. 7373 - 7385 (2015)

Ghiringhelli, L. M.; Vybiral, J.; Levchenko, S. V.; Draxl, C.; Scheffler, M.: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015)

Sinai, O.; Hofmann, O. T.; Rinke, P.; Scheffler, M.; Heimel, G.; Kronik, L.: Multiscale approach to the electronic structure of doped semiconductor surfaces. Physical Review B 91 (7), 075311 (2015)

Schubert, F.; Pagel, K.; Rossi, M.; Warnke, S.; Salwiczek, M.; Koksch, B.; Helden, G. v.; Blum, V.; Baldauf, C.; Scheffler, M.: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), pp. 5376 - 5385 (2015)

Hoffmann, M. J.; Scheffler, M.; Reuter, K.: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), pp. 1199 - 1209 (2015)

Bhattacharya, S.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: 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)

Liu, W.; Tkatchenko, A.; Scheffler, M.: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), pp. 3369 - 3377 (2014)

Carbogno, C.; Levi, C. G.; de Walle, C. G. V.; Scheffler, M.: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014)

Yan, Q.; Janotti, A.; Scheffler, M.; de Walle, C. G. V.: Origins of optical absorption and emission lines in AlN. Applied Physics Letters 105 (11), 111104 (2014)

Yan, Q.; Rinke, P.; Janotti, A.; Scheffler, M.; Van de Walle, C. G.: Effects of strain on the band structure of group-III nitrides. Physical Review B 90 (12), 125118 (2014)

Rossi, M.; Chutia, S.; Scheffler, M.; Blum, V.: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala₅-LysH⁺. The Journal of Physical Chemistry A 118 (35), pp. 7349 - 7359 (2014)

Caruso, F.; Atalla, V.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P.: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 90 (8), 085141 (2014)

DiStasio, R. A.; Tkatchenko, A.; Scheffler, M.; Car, R.: 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)

Santra, B.; Klimeš, J.; Tkatchenko, A.; Alfè, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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)

Smith, S. C.; Yoon, M.; Park, C.; Atalla, V.; Scheffler, M.: 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)

Schumann, T.; Dubslaff, M.; Oliveira , M. H.; Hanke, M.; Fromm, F.; Seyller, T.; Nemec, L.; Blum, V.; Scheffler, M.; Lopes, J. M. J. et al.; Riechert, H.: 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)

Hofmann, O. T.; Atalla, V.; Moll, N.; Rinke, P.; Scheffler, M.: Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New Journal of Physics 15 (12), 123028 (2013)

Zhang, I. Y.; Ren, X.; Rinke, P.; Blum, V.; Scheffler, M.: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics 15 (12), 123033 (2013)

Xu, Y.; Hofmann, O. T.; Schlesinger, R.; Winkler, S.; Frisch, J.; Niederhausen, J.; Vollmer, A.; Blumstengel, S.; Henneberger, F.; Koch, N. et al.; Rinke, P.; Scheffler, M.: Space-Charge Transfer in Hybrid Inorganic-Organic Systems. Physical Review Letters 111 (22), 226802 (2013)