Research Profile

Our central field of research is Computational Chemistry, with a focus on Quantum Chemistry. We apply ab initio or density functional methods to explore reaction mechanisms and to understand the structure and spectroscopy of molecules with unusual electronic and magnetic properties. Our research interests are interdisciplinary and cover areas such as main-group and bioinorganic chemistry, homogenous catalysis, material science, molecular energy carriers, and gas phase chemistry. Many of our current activities involve close cooperation with experimental groups and industry partners.


Representative publications

  • One-Step Synthesis of a [20]Silafullerane with an Endohedral Chloride Ion

    J. Tillmann, J. H. Wender, U.Bahr, M. Bolte, H.-W. Lerner, M. C. Holthausen and M. Wagner

    Angew. Chem. Int. Ed. 54, 5492 (2015)Chosen as VIP paper

  • Base-Free Methanol Dehydrogenation Using a Pincer-Supported Iron Compound and Lewis Acid Co-catalyst
    E. A. Bielinski, M. Förster, Y. Zhang, W. H. Bernskoetter, N. Hazari and M. C. Holthausen
    ACS Catal. 5, 2404 (2015)
  • A Preorganized Diboryl Pincer as Highly Efficient One- and Two-Electron Trap
    A. Hübner, T. Kaese, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    J. Am. Chem. Soc. 137, 3705 (2015)
  • Confirmed by X-ray crystallography: The B•B one-electron σ bond
    A. Hübner, A. M. Diehl, M. Diefenbach, B. Endeward, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Angew. Chem. 53, 4832 (2014)
    Chosen as VIP papernewspaper article (Neue Zürcher Zeitung)
  • Confirmation of an early postulate: On the existence of B-C-B (2e3c) bonding in organo(hydro)boranes
    A. Hübner, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Angew. Chem. 51, 12514 (2012) Chosen as VIP paper
  • Unexpected thermal decomposition of the "Alder carbene" (iPr2N)2C
    T. Schulz, M. Leibold, C. Färber, M. Maurer, T. Porsch, M. C. Holthausen, U. Siemeling
    Chem. Commun. 48, 9123 (2012)
  • Main-chain boron-containing oligophenylenes via ring-opening polymerization of 9-H-9-borafluorene
    A. Hübner, Z.-W. Qu, U. Englert, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    J. Am. Chem. Soc. 133, 4596 (2011)Highlight in: C&E News March 21, 41 (2011)
  • The perchlorinated silanes Si2Cl6 and Si3Cl8 as source of SiCl2
    F. Meyer-Wegner, A. Nadj, M. Bolte, N. Auner, M. Wagner, M. C. Holthausen, H.-W. Lerner
    Chem. Eur. J. 17, 4715 (2011)
  • Quantum chemical assessment of the binding energy of CuO+
    E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen
    J. Chem. Phys. 134, 064304 (2011)
Zuletzt aktualisiert am Donnerstag, den 20. Oktober 2016 um 09:39 Uhr


16.11.2016 Prof. Warren Piers

Prof. Warren Piers (University of Calgary)

First Row Transition Metal Complexes of a Dianionic Tetrapodal Pentadentate Ligand Framework

13.07.2016 Prof. Huber

Prof. Stefan Huber (Ruhr-Univ. Bochum)

Multidentate Halogen Bonding in Solution

15.06.2016 Prof. Shih-Yuan Liu

Prof. Shih-Yuan Liu (Boston College, USA)

Structural Diversity through BN/CC Isosterism: Recent Progress
in Biomedical Research and Materials Science


Open Positions

Bachelor/Master Projects

We are steadily offering projects for highly motivated students - please drop in and talk to us.

Post doc Positions
PhD Positions