Publikationen von Volker Blum

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

Ihrig, A., J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler und V. Blum: 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., C. Carbogno, V. Atalla, V. Blum und M. Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, 33–50 (2015).

Nemec, L., F. Lazarevic, P. Rinke, M. Scheffler und V. Blum: 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., M.J. Caldas, P. Rinke, V. Blum und M. Scheffler: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 92 (19), 195134 (2015).

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

Schubert, F., M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler und 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).

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

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

Marek, A., V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H.-J. Bungartz und H. Lederer: 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., S. Chutia, M. Scheffler und 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).

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

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

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

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

Rossi, M., M. Scheffler und 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).

Schumann, T., M. Dubslaff, M.H. Oliveira , M. Hanke, F. Fromm, T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M.J. Lopes und H. Riechert: 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., X. Ren, P. Rinke, V. Blum und M. Scheffler: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics 15 (12), 123033 (2013).

Chutia, S., M. Rossi und V. Blum: Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. The Journal of Physical Chemistry B 116 (51), 14788–14804 (2012).