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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

, 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].

  • Odile R. Smits, Paul Jerabek, Elke Pahl, Peter Schwerdtfeger: A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon. In: Angewandte Chemie International Edition. 57, 2018, p. 9961 - 9964 [Radon, ab-initio, Monte Carlo, melting].

  • Paul Jerabek, Peter Schwerdtfeger, Jeffrey K. Nagle: Static dipole polarizability of palladium from relativistic coupled-cluster theory. In: Physical Review A. 98, 2018, p. 012508 [Palladium, ab-initio, coupled-cluster, polarizability].

  • Odile R. Smits, Paul Jerabek, Elke Pahl, Peter Schwerdtfeger: Ein hundert Jahre altes Experiment auf dem Prüfstand: hochgenaue Ab-Initio-Monte-Carlo-Schmelzsimulationen von Radon. In: Angewandte Chemie. 130, 2018, p. 10109 - 10113 Original author: Odile R. Smits, Paul Jerabek, Elke Pahl, Peter Schwerdtfeger (German) [Radon, ab-initio, Monte Carlo, melting].

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].

Synatschke, Dr. Christopher Volker

Max-Planck-Institut für Polymerforschung, Germany
Field of research: Macromolecular chemistry
Host: Prof. Dr. Stephen D. Miller Northwestern University
  • Stacey M. Chin, Christopher V. Synatschke, Shuangping Liu, Rikkert J. Nap, Nicholas A. Sather, Qifeng Wang, Zaida Álvarez, Alexandra N. Edelbrock, Timmy Fyrner, Liam C. Palmer, Igal Szleifer, Monica Olvera de la Cruz, Samuel I. Stupp: Covalent-supramolecular hybrid polymers as muscle-inspired anisotropic actuators. In: Nature Communications. 9, 2018, p. 2395 - 2395 [self-assembly, actuators, hybrid polymers, hydrogels, anisotropic actuation, hierarchical order].

  • Baizhu Chen, Christopher V. Synatschke, Valérie Jérôme, Axel H.E.Müller, Ruth Freitag, Chi Wu: Co-transfection of star-shaped PDMAEMAs enhance transfection efficiency of protamine/pDNA complexes in the presence of serum. In: European Polymer Journal. 103, 2018, p. 362 - 369 [Gene delivery, Protamine, Transfection efficiency, Star-shaped PDMAEMAs, Transfection stages].

  • Stefanie Sieste, Thomas Mack, Christopher V. Synatschke, Corinna Schilling, Christopher Meyer zu Reckendorf, Laura Pendi, Sean Harvey, Francesco S. Ruggeri, Tuomas P. J. Knowles, Christoph Meier, David Y. W. Ng, Tanja Weil, Bernd Knöll: Water-Dispersible Polydopamine-Coated Nanofibers for Stimulation of Neuronal Growth and Adhesion. In: Advanced Healthcare Materials. 7, 2018, p. 1701485 [amyloid fibers, hybrid nanomaterial, neuronal growth, peptide nanofibers, polydopamine coating].