Publications of Volker Blum

Kokott, S.; Blum, V.; Scheffler, M.: Efficient computation of the long-range exact exchange using an extended screening function. The Journal of Chemical Physics 162 (22), 224103 (2025)

Ropo, M.; Blum, V.; Baldauf, C.: Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Scientific Reports 6, 35772 (2016)

Ropo, M.; Schneider, M.; Baldauf, C.; Blum, V.: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3, 160009 (2016)

Ihrig, A.; Wieferink, J.; Zhang, I. Y.; Ropo, M.; Ren, X.; Rinke, P.; Scheffler, M.; Blum, V.: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 17 (9), 093020 (2015)

Knuth, F.; Carbogno, C.; Atalla, V.; Blum, V.; Scheffler, M.: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, pp. 33 - 50 (2015)

Nemec, L.; Lazarevic, F.; Rinke, P.; Scheffler, M.; Blum, V.: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)−3C−SiC(1¯1¯1¯) reconstruction. Physical Review B 91 (16), 161408(R) (2015)

Pinheiro, M.; Caldas, M. J.; Rinke, P.; Blum, V.; Scheffler, M.: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 92 (19), 195134 (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)

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)

Sforzini, J.; Nemec, L.; Denig, T.; Stadtmüller, B.; Lee, T.-L.; Kumpf, C.; Soubatch, S.; Starke, U.; Rinke, P.; Blum, V. et al.; Bocquet, F. .; Tautz, F. .: Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001). Physical Review Letters 114 (10), 106804 (2015)

Supady, A.; Blum, V.; Baldauf, C.: First-Principles Molecular Structure Search with a Genetic Algorithm. Journal of Chemical Information and Modeling 55 (11), pp. 2338 - 2348 (2015)

Marek, A.; Blum, V.; Johanni, R.; Havu, V.; Lang, B.; Auckenthaler, T.; Heinecke, A.; Bungartz, H.-J.; Lederer, H.: The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of Physics: Condensed Matter 26 (21), 213201 (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)

Baldauf, C.; Pagel, K.; Warnke, S.; Helden, G. v.; Koksch, B.; Blum, V.; Scheffler, M.: How Cations Change Peptide Structure. Chemistry-a European Journal 19 (34), pp. 11224 - 11234 (2013)

Blum, V.; Rossi, M.; Scheffler, M.: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)

Heine, N.; Fagiani, M. R.; Rossi, M.; Wende, T.; Berden, G.; Blum, V.; Asmis, K. R.: Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society 135 (22), pp. 8266 - 8273 (2013)

Nemec, L.; Blum, V.; Rinke, P.; Scheffler, M.: Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters 111 (6), 065502 (2013)

Rossi, M.; Scheffler, M.; Blum, V.: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 117 (18), pp. 5574 - 5584 (2013)

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)

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)