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

• Facile ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand
  B. Askevold, S. Tussupbayev, M. Diefenbach, E. Herdtweck, M. C. Holthausen, S. Schneider
  Nature Chemistry 3, 532 (2011) Highlights in: Nature Chemistry 3, 502 (2011), Chemistry World May 23, 2011

• 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)