Publications of Volker Blum
All genres
Journal Article (29)
1.
Journal Article
Ropo, M., V. Blum and 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).
2.
Journal Article
Ropo, M., M. Schneider, C. Baldauf and V. Blum: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3, 160009 (2016).
3.
Journal Article
Supady, A., V. Blum and C. Baldauf: First-Principles Molecular Structure Search with a Genetic Algorithm. Journal of Chemical Information and Modeling 55 (11), 2338–2348 (2015).
4.
Journal Article
P. Rinke, V. Blum and M. Scheffler: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 92 (19), 195134 (2015).
, , 5.
Journal Article
Ihrig, A., J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler and 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).
6.
Journal Article
Knuth, F., C. Carbogno, V. Atalla, V. Blum and 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).
7.
Journal Article
Nemec, L., F. Lazarevic, P. Rinke, M. Scheffler and 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).
8.
Journal Article
Schubert, F., 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).
9.
10.
Journal Article
Schubert, F., 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).
11.
Journal Article
Rossi, M., 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).
12.
Journal Article
V. Blum, , , , , , and : The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of Physics: Condensed Matter 26 (21), 213201 (2014).
, 13.
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).
, , , , , , 14.
Journal Article
Zhang, I.Y., 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).
15.
Journal Article
Baldauf, C., 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).
16.
Journal Article
Nemec, L., V. Blum, P. Rinke and M. Scheffler: Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters 111 (6), 065502 (2013).
17.
Journal Article
Heine, N., M.R. Fagiani, M. Rossi, T. Wende, , V. Blum and 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).
18.
Journal Article
Blum, V., M. Rossi and M. Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft 7291695 (2013).
19.
Journal Article
Rossi, M., M. Scheffler and 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).
20.
Journal Article
Chutia, S., M. Rossi and 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).