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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

  • 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 07. Februar 2020 um 17:55 Uhr


Complete newsfeed

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).




Feb 14th, 2020

Adrian, Alessandro (B.Sc.), Daniel, Uhut (M.Sc.) and Julia (Dr. phil. nat.) were officially awarded their certificates at the Akademische Feier. Good job! Congratulations to Alessandro Grida who was awarded the Dr. Albert Hloch-Preis for one of the best B.Sc. degrees in Chemistry! Congratulations to Dr. Julia Schweizer for being awarded the Heraeus-Förderpreis for the best doctorate in Chemistry!


Feb 10th, 2020

Welcome to Elena Papalozi who just started her master thesis with our group!


Dec 1st, 2019

Welcome to Daniel Goffitzer who just started his PhD thesis with our group!


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!