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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

  • The reductive coupling of dinitrogen
    M.-A. Légaré, M. Rang, G. Bélanger-Chabot, J. I. Schweizer, I. Krummenacher, R. Bertermann, M. Arrowsmith, M. C. Holthausen, H. Braunschweig
    Science 363, 1329 (2019)Highlight in: article (Spektrum.de), press release
  • 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 Freitag, den 29. März 2019 um 13:34 Uhr


Complete newsfeed

Nov 4th, 2019

Congratulations to our Master student Kim Eisenlohr to handing in his thesis!


Oct 28th, 2019

Congratulations to our Master student Daniel Goffitzer to handing in his thesis!


Oct 22nd, 2019

Congratulations to Julia Schweizer who successfully defended her PhD thesis entitled "Bindungssituation und Reaktivität niedervalenter Verbindungen des Siliciums und Bleis" with distinction (summa cum laude).


Sep 29– Oct 12th , 2019

Prof. Holthausen attended the Summer School on Computational Chemistry in Mauritius, organised by Prof. Frenking and Prof. Ramasami, as a lecturer for Density Functional Theory


Sep 30th, 2019

Congratulations to our Bachelor student Adrian Haag to handing in his thesis!


Sep 22– Sep 26th, 2019

Hendrik joined the 55th Symposium on Theoretical Chemistry in Rostock.


Sep 12th, 2019

Congratulations to our Bachelor students Myron Heinz and Alessandro Grida to handing in their theses!


Sep 1st, 2019

Welcome to Uhut Karaca who just started his PhD thesis with our group!


Aug 15– Aug 18th, 2019

The Holthausen Group joined the Schneider group (University Göttingen) and Siewert group (University Göttingen) for scientific and social exchange in Wölpinghausen. Daniel and Hendrik were invited to present the methods used in their research and gave talks on "Theoretical Prediction of NMR-Parameters" and "Multiconfigurational Wavefunctions for Chemical Applications".


Jun 30– Jul 5th, 2019

Myron, Uhut, Daniel, Julia and Prof. Holthausen joined the 13th International Conference on Heteroatom Chemistry in Prague.


Jun 30– Jul 5th, 2019

Hendrik and Dr. Diefenbach joined the 9th Molecular Quantum Mechanics Conference in Heidelberg.