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Bibliographia Humboldtiana Index

Bibliographia Humboldtiana

II. Publications by Humboldt Research Fellows from Germany in 2018

Chemistry, pharmacy

Brandenburg, Dr. Jan Gerit

Rheinische Friedrich-Wilhelms-Universität Bonn, Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Angelos Michaelides University College London
  • A. Zen, J. G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè, A. Michaelides: Fast and accurate quantum monte-carlo for molecular crystals. In: Proc. Natl. Acad. Sci. U.S.A. 115, 2018, p. 1724 - 1729 [quantum Monte-Carlo, molecular crystal, lattice energy, chemical accuracy].

  • M. Mortazavi, J. G. Brandenburg, R. J. Maurer, A. Tkatchenko: Structure and stability of molecular crystals with many body dispersion inclusive density functional tight binding. In: J. Phys. Chem. Lett.. 9, 2018, p. 399 - 405 [density functional tight binding, London dispersion interaction, many-body dispersion, molecular crystals, crystal structure prediction].

  • J. G. Brandenburg, C. Bannwarth, A. Hansen, S. Grimme: B97-3c: a revised low-cost variant of the b97-d density functional method. In: J. Chem. Phys.. 148, 2018, p. 64104 [Density functional theory, non-covalent interactions, orbital basis set, editors pick].

  • L. Iuzzolino, P. McCabeb, S. L. Price, J. G. Brandenburg: Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method. In: Faraday Discuss.. in press, 2018, [crystal structure prediction, pharmaceutical, Helmholtz free energy, density functional tight-binding, London dispersion interaction].

Jerabek, Dr. Paul

Philipps-Universität Marburg, Germany
Field of research: Theoretical chemistry
Host: Prof. Dr. Peter A. Schwerdtfeger Massey University
  • Paul Jerabek, Odile Smits, Elke Pahl and Peter Schwerdtfeger: A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer. In: Molecular Physics. 1, 2018, p. 1 - 8 [Xenon many-body potential Relativistic coupled-cluster Spectroscopic constants Solid-state calculations].

  • Paul Jerabek, Bastian Schuetrumpf, Peter Schwerdtfeger, Witold Nazarewicz: Electron and nucleon localization functions of oganesson: Approaching the Thomas-Fermi limit. In: Physical Reviews Letters. 120, 2018, p. 053001 [Relativistic Effects, Oganesson, Super-heavy Elements, Electron Localization Function, Nuclear Physics, Atomic Physics].

  • Paul Jerabek, Lisa Vondung, Peter Schwerdtfeger: Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusually High Proton Affinity in Gold(I) Pincer Complexes. In: Chemistry - A European Journal. 24, 2018, p. 6047 - 6051 [Relavistic Effects, Gold, Pincer, Computational Chemistry, Bonding Analysis].

Schmidt, Dr. Bernd Martin Michael

Humboldt-Universität zu Berlin, Germany
Field of research: Organic chemistry
Host: Prof. Dr. Makoto Fujita University of Tokyo
  • Johannes Gurke, Šimon Budzák, Bernd M. Schmidt, Denis Jacquemin, Stefan Hecht: Efficient Light-Induced pKa-Modulation coupled to Base-Catalyzed Photochromism. In: Angew. Chem. Int. Ed. . 57, 2018, p. 4797 - 4801 [acidity ·aromaticity ·diarylethenes ·photochromism].

  • Johannes Gurke, Šimon Budzák, Bernd M. Schmidt, Denis Jacquemin, Stefan Hecht: Effiziente lichtinduzierte pKa‐Modulation, gekoppelt mit basenkatalysierter Photochromie. In: Angew. Chem. . 130, 2018, p. 4888 - 4893 Original author: Johannes Gurke, Šimon Budzák, Bernd M. Schmidt, Denis Jacquemin, Stefan Hecht (German) [Aromatizität · Azidität · Diarylethene · Photochromie].