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. In recent years our research activities have expanded with a special focus on silicon chemistry and plasma chemistry, fields in which we have started to pursue experimental work as well. Many of our current activities involve close cooperation with experimental groups and industry partners.

Representative publications

  • Reductive nitric oxide coupling at a dinickel core: Isolation of a key cis-hyponitrite intermediate en route to N2O formation
    E. Ferretti, S. Dechert, S. Demeshko, M. C. Holthausen, F. Meyer
    Angew. Chem. Int. Ed. 58, 1705 (2019)
  • Reactive Dimerization of an N-heterocyclic Plumbylene: CH Activation with PbII
    R. Guthardt, J. Oetzel, J. I. Schweizer, C. Bruhn, R. Langer, M. Maurer, J. Vícha, P. Shestakova, M. C. Holthausen, U. Siemeling
    Angew. Chem. Int. Ed. 58, 1387 (2019)
  • Hydrosilane synthesis by catalytic hydrogenolysis of chlorosilanes and silyl triflates
    A. Glüer, J. I. Schweizer, U. Karaca, C. Würtele, M. Diefenbach, M. C. Holthausen, S. Schneider
    Inorg. Chem. 57, 13822 (2018)
  • Lewis-Base catalyzed selective chlorination of monosilanes
    A. G. Sturm, J. I. Schweizer, L. Meyer, T. Santowski, N. Auner, M. C. Holthausen
    Chem. Eur. J. 24, 17796 (2018)
  • Aerobic aliphatic hydroxylation reactions by copper complexes: A simple clip-and-cleave concept
    J. Becker, Y. Y. Zhyhadlo, E. D. Butova, A. Fokin, F. M. Metz, P. R. Schreiner, M. Förster, M. C. Holthausen, P. Specht, S. Schindler
    Chem. Eur. J24, 15543 (2018); Highlighted as "Hot Paper"
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  • An iridium(III/IV/V) redox series featuring a terminal imido complex with triplet ground state
    M. Kinauer, M. Diefenbach, H. Bamberger, S. Demeshko, E. J. Reijerse, C. Volkmann, C. Würtele, J. van Slageren, Max C. Holthausen, B. de Bruin, S. Schneider
    Chem. Sci. 9, 4325 (2018) 
  • Dinitrogen Splitting Coupled to Protonation

    G. A. Silantyev, M. Förster, B. Schluschaß, J. Abbenseth, C. Würtele, C. Volkmann, M. C. Holthausen, S. Schneider

    Angew. Chem. Int. Ed. 56, 5872 (2017)

  • Acid/base triggered interconversion of μ-η2:η2-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands

    V. E. Goswami, A. Walli, M. Förster, S. Dechert, S. Demeshko, M. C. Holthausen, F. Meyer

    Chem. Sci. 8, 3031 (2017) 

  • Copper-Mediated Selective Hydroxylation of a Non-Activated C-H Bond in Steroids: A DFT Study of Schönecker's Reaction

    P. Gupta, M. Diefenbach, M. C. Holthausen, M. Förster

    Chem. Eur. J. 23, 1427 (2017)

  • Unraveling the Amine-Induced Disproportionation Reaction of Perchlorinated Silanes – A DFT Study

    J. I. Schweizer, L. Meyer, A. Nadj, M. Diefenbach, M. C. Holthausen

    Chem. Eur. J. 22, 14328 (2016); Chosen as Hot Paper

  • 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)

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Zuletzt aktualisiert am Montag, den 03. Mai 2021 um 09:25 Uhr


Complete newsfeed

Apr 27th, 2021

Congratulations to our Master student Patrick Zehner to handing in his thesis entitled "Quantenchemische Untersuchungen zur H2-Aktivierung an Silylenen"!


Feb 24th, 2021

Hendrik joined the Catalysis Talks webinar jointly organized by the YECN and YEuCat and gave a talk on "A Platinum(II) Metallonitrene – Quantum Chemical Investigations of the Reactive Intermediate of Catalytic Nitrogen Transfer Reactions".


Dec 10th, 2020

Congratulations to Josef Wender who successfully defended his PhD thesis entitled “Quantenchemische Untersuchungen von Siliciumverbindungen“.




Oct 6th, 2020

Our joint manuscript with the Radius group (Würzburg), Todd Marder and Holger Braunschweig "Coligand Role in the NHC Nickel catalyzed C–F Bond Activation: Investigations on the Insertion of bis(NHC) Nickel into the C–F Bond of Hexafluorobenzene" has just been accepted for publication in Chemical Science!


Aug 24th, 2020

Our joint manuscript with the Schneider group (Göttingen), Bas de Bruin (Amsterdam) and the van Slageren group (Stuttgart) "A platinum(ii) metallonitrene with a triplet ground state" has just been accepted for publication in Nature Chemistry!


May 26th, 2020

Congratulations to Alexander Sturm who successfully defended his PhD thesis entitled "Synthese bifunktioneller Monosilane als attraktive Bindeglieder in Silicum-basierten Prozessen" with distinction (summa cum laude).