Publikationen von Volker Blum
Alle Typen
Zeitschriftenartikel (29)
1.
Zeitschriftenartikel
6, 35772 (2016)
Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Scientific Reports 2.
Zeitschriftenartikel
3, 160009 (2016)
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3.
Zeitschriftenartikel
55 (11), S. 2338 - 2348 (2015)
First-Principles Molecular Structure Search with a Genetic Algorithm. Journal of Chemical Information and Modeling 4.
Zeitschriftenartikel
92 (19), 195134 (2015)
Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 5.
Zeitschriftenartikel
17 (9), 093020 (2015)
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 6.
Zeitschriftenartikel
190, S. 33 - 50 (2015)
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 7.
Zeitschriftenartikel
91 (16), 161408(R) (2015)
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 8.
Zeitschriftenartikel
17 (11), S. 7373 - 7385 (2015)
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 9.
Zeitschriftenartikel
114 (10), 106804 (2015)
Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001). Physical Review Letters 10.
Zeitschriftenartikel
17 (7), S. 5376 - 5385 (2015)
Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 11.
Zeitschriftenartikel
118 (35), S. 7349 - 7359 (2014)
Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+. The Journal of Physical Chemistry A 12.
Zeitschriftenartikel
26 (21), 213201 (2014)
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of Physics: Condensed Matter 13.
Zeitschriftenartikel
15 (12), 123034 (2013)
Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy. New Journal of Physics 14.
Zeitschriftenartikel
15 (12), 123033 (2013)
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics 15.
Zeitschriftenartikel
19 (34), S. 11224 - 11234 (2013)
How Cations Change Peptide Structure. Chemistry-a European Journal 16.
Zeitschriftenartikel
111 (6), 065502 (2013)
Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters 17.
Zeitschriftenartikel
135 (22), S. 8266 - 8273 (2013)
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society 18.
Zeitschriftenartikel
Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)
19.
Zeitschriftenartikel
117 (18), S. 5574 - 5584 (2013)
Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 20.
Zeitschriftenartikel
116 (51), S. 14788 - 14804 (2012)
Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. The Journal of Physical Chemistry B