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 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

  • Effects of boron doping on the structural an optoelectronic properties of 9,10-diarylanthracenes
    Claas Hoffend, Martin Diefenbach, Estera Januszewski, Michael Bolte, Hans Wolfram Lerner, Max C. Holthausen and Matthias Wagner
    Dalton Trans, 2013, 42, 13826
  • 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. accepted (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)
  • Determination of the conformation of the 2′OH group in RNA by NMR spectroscopy and DFT calculations
    S. Nozinovic, P. Gupta, B. Fürtig, C. Richter, S. Tüllmann, E. Duchardt-Ferner, M. C. Holthausen, H. Schwalbe
    Angew. Chem. Int. Ed. 50, 5397 (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)
  • Aromatic hydroxylation in a copper bis(imine) complex mediated by a m-h2-h2 peroxo dicopper core: A mechanistic scenario
    O. Sander, A. Henß, C. Näther, C. Würtele, M. C. Holthausen, S. Schindler, F. Tuczek
    Chem. Eur. J. 14, 9714 (2008)
  • The phenoxy/phenol/copper cation: A minimalistic model of bonding relations in active centers of mononuclear copper enzymes
    P. Milko, J. Roithová, D. Schröder, J. Lemaire, H. Schwarz, M. C. Holthausen
    Chem. Eur. J. 14, 4318 (2008)
Zuletzt aktualisiert am Mittwoch, den 11. September 2013 um 10:18 Uhr


05.02.2014 Dr. Fridolin Stary

Dr. Fridolin Stary
(Wacker Chemie, München)

Höchste Qualität und geringste Kosten – die Herausforderungen bei der Produktion von polykristallinem Silizium

29.01.2014 Dr. Manuel Alcarazo

Dr. Manuel Alcarazo
(MPI für Kohlenforschung, Mülheim))

Cationic phosphines: Synthesis and applications

22.01.2014 Dr. Florian Kraus

Dr. Florian Kraus
(TU München)

Über die Chemie von Be, Cu und U in flüssigem Ammoniak und das
Vorkommen von F2 in der Natur


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