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We are currently looking for talented and highly motivated PhD students! Further information
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
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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; Highly Cited Paper (Web of Science)
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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)
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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)
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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)
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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)
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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. J. 24, 15543 (2018); Highlighted as "Hot Paper"
cover profile, cover picture
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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)
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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)
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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)
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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)
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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
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A Disilene Base Adduct with a Dative Si–Si Single Bond
J. I. Schweizer, M. G. Scheibel, M. Diefenbach, F. Neumeyer, C. Würtele, N. Kulminskaya, R. Linser, N. Auner, S. Schneider, and M. C. Holthausen
Angew. Chem. Int. Ed. 55,1782 (2016); Highlight in: Nachr. Chem. 65, 245 (2017)
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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 paper, newspaper article (Neue Zürcher Zeitung)
Datenschutz nach Artikel 13 EU DSGVO
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Zuletzt aktualisiert am Freitag, den 07. Februar 2020 um 17:55 Uhr |
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Open Positions
News
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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).
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!
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