Publications of Volker Blum
All genres
Journal Article (29)
2016
Journal Article
Ropo, Matti, Volker Blum and Carsten Baldauf: Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead.
Journal Article
Ropo, Matti, Markus Schneider, Carsten Baldauf and Volker Blum: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.
2015
Journal Article
Ihrig, Arvid, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler and Volker Blum: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.
Journal Article
Knuth, Franz, Christian Carbogno, Viktor Atalla, Volker Blum and Matthias Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.
Journal Article
Nemec, Lydia, Florian Lazarevic, Patrick Rinke, Matthias Scheffler and Volker 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.
Journal Article
, , Patrick Rinke, Volker Blum and Matthias Scheffler: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach.
Journal Article
Schubert, Franziska, Kevin Pagel, Mariana Rossi, Stephan Warnke, , , Gert von Helden, Volker Blum, Carsten Baldauf and Matthias Scheffler: Native like helices in a specially designed β peptide in the gas phase.
Journal Article
Schubert, Franziska, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, Peter Kupser, Gerard Meijer, , , Matthias Scheffler and Volker 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.
Journal Article
, Lydia Nemec, , , , , , , Patrick Rinke, Volker Blum, and : Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001).
Journal Article
Supady, Adriana, Volker Blum and Carsten Baldauf: First-Principles Molecular Structure Search with a Genetic Algorithm.
2014
Journal Article
, Volker Blum, , , , , , and : The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.
Journal Article
Rossi, Mariana, Sucismita Chutia, Matthias Scheffler and Volker Blum: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+.
2013
Journal Article
Baldauf, Carsten, Kevin Pagel, Stephan Warnke, Gert von Helden, , Volker Blum and Matthias Scheffler: How Cations Change Peptide Structure.
Journal Article
Blum, Volker, Mariana Rossi and Matthias Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik.
Journal Article
Heine, Nadja, Matias Ruben Fagiani, Mariana Rossi, Torsten Wende, , Volker Blum and Knut R. Asmis: Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer.
Journal Article
Nemec, Lydia, Volker Blum, Patrick Rinke and Matthias Scheffler: Thermodynamic equilibrium conditions of graphene films on SiC.
Journal Article
Rossi, Mariana, Matthias Scheffler and Volker Blum: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length.
Journal Article
, , , , , , Lydia Nemec, Volker Blum, Matthias Scheffler, and : Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy.
Journal Article
Zhang, Igor Ying, Xinguo Ren, Patrick Rinke, Volker Blum and Matthias Scheffler: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar.
2012
Journal Article
Chutia, Sucismita, Mariana Rossi and Volker Blum: Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation.