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Marc Obst

Research Scientist, Theoretical and Computational Chemistry Department of Chemistry
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  • Transition-metal catalysed reaction mechanisms
  • Carboxylation reactions with CO2
  • Density functional theory (DFT)
  • ab-initio Molecular dynamics (AIMD)
  • Coupled-cluster (CC)

I am Phd student in computational chemistry investigating reaction mechanism. This work involves the search of intermdiates and transition states (TS) of reactions to predict their likelyhood to occur and what the most important steps are. The obtained understanding of the reaction mechanism can be used to improve the experimental reaction condition.



  • Obst, Marc; Gevorgyan, Ashot; Bayer, Annette; Hopmann, Kathrin Helen. Mechanistic Insights into Copper-Catalyzed Carboxylations. Organometallics 2020; Volum 39 (9). ISSN 0276-7333.s 1545 - 1552.s doi: 10.1021/acs.organomet.9b00710.

  • Somerville, Rosie J.; Odena, Carlota; Obst, Marc; Hazari, Nilay; Hopmann, Kathrin Helen; Martin, Ruben. Ni(I)–alkyl complexes bearing phenanthroline ligands: Experimental evidence for CO2 insertion at Ni(I) centers. Journal of the American Chemical Society 2020; Volum 142. ISSN 0002-7863.s 10936 - 10941.s doi: 10.1021/jacs.0c04695.

  • Gevorgyan, Ashot; Obst, Marc; Guttormsen, Yngve; Maseras, Feliu; Hopmann, Kathrin Helen; Bayer, Annette. Caesium Fluoride-Mediated Hydrocarboxylation of Alkenes and Allenes: Scope and Mechanistic Insights. Chemical Science 2019; Volum 10. ISSN 2041-6520.s 10072 - 10078.s doi: 10.1039/c9sc02467k.

  • Obst, Marc Ferry; Pavlovic, Ljiljana; Hopmann, Kathrin Helen. Carbon-carbon bonds with CO2: Insights from computational studies. (Prosjekt: Journal of Organometallic Chemistry 2018; Volum 864. ISSN 0022-328X.s 115 - 127.s doi: 10.1016/j.jorganchem.2018.02.020.

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