Publications from the CHOCO group


  • Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Helen Hopmann. Multiwavelets Applied to Metal-Ligand Interactions: Energies Free from Basis Set Errors, J. Chem. Phys, In Press. 1st version found on: ChemRxiv. Preprint.
  • Ljiljana Pavlovic, Martin Pettersen, Ashot Gevorgyan, Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Computational and experimental insights into asymmetric Rh‐catalyzed hydrocarboxylation with CO2, Eur. J. Org, Chem. 2021, (online in 2020).


  • Aya Ismael, Ashot Gevorgyan, Troels Skrydstrup, Annette Bayer. Renewable Solvents for Palladium-Catalyzed Carbonylation Reactions. Org. Process Res. Dev. 2020. doi:10.1021/acs.oprd.0c00325
  • Marc Obst. Homogeneous Metal-Mediated Carboxylation with Carbon Dioxide. Doctoral thesis 2020. (Main supervisor K. H. Hopmann)
  • Ljiljana Pavlovic. Towards Enantioselective Carboxylation and Hydrogenation Reactions (Quantum Chemical Modelling of Homogeneous Reactions). Doctoral thesis 2020. (Main supervisor K. H. Hopmann)
  • Anders Brakestad, Stig R. Jensen, Peter Wind, Marco D’Alessandro, Luigi Genovese, Kathrin H. Hopmann, and Luca Frediani. Static polarizabilities at the basis set limit: A benchmark of 124 species. J. Chem. Theory Comput. 2020. doi: 10.1021/acs.jctc.0c00128.

  • Rosie J. Somerville, Carlota Odena, Marc Ferry Obst, Nilay Hazari, Kathrin H.  Hopmann, Ruben Martin. Ni(I)–Alkyl Complexes Bearing Phenanthroline Ligands: Experimental Evidence for CO2 Insertion at Ni(I) Centers. J. Am. Chem. Soc. 2020. doi: 10.1021/jacs.0c04695.
  • Diego Garcia-Lopez, Ljiljana Pavlovic, Kathrin H. Hopmann, To Bind or Not to Bind: Mechanistic Insights into C–CO2 Bond Formation with Late Transition Metals. Organometallics 2020. doi: 10.1021/acs.organomet.0c00090

  • Aya Ismael, Troels Skrystrup, Annette Bayer. Carbonylative Suzuki-Miyaura couplings of sterically hindered aryl halides: Synthesis of 2-aroylbenzoate derivatives. Org. Bioorg. Chem. 2020. doi: 10.1039/D0OB00044B.

  • Marc Ferry Obst, Ashot Gevorgyan, Annette Bayer, Kathrin H. Hopmann. Mechanistic insights into copper-catalyzed carboxylations, Organometallics 2020, doi: 10.1021/acs.organomet.9b00710.
  • Nilay Hazari, Nobuharu Iwasawa, Kathrin H. Hopmann, Organometallic chemistry for enabling CO2 utilization, Organometallics 2020, 39, 1457, doi: 10.1021/acs.organomet.0c00229
  • Ashot Gevorgyan, Kathrin Helen Hopmann, Annette Bayer. Exploration of New Biomass‐Derived Solvents: Application to Carboxylation Reactions. ChemSusChem 2020. doi:10.1002/cssc.201903224
  • Ashot Gevorgyan, Kathrin Helen Hopmann, Annette Bayer. Formal C-H Carboxylation of Unactivated Arenes. Chem Eur J  2020. doi:10.1002/chem.202000515


  • Ashot Gevorgyan, Marc Ferry Obst, Yngve Guttormsen, Feliu Maseras, Kathrin Helen Hopmann, Annette Bayer. Caesium Fluoride-Mediated Hydrocarboxylation of Alkenes and Allenes: Scope and Mechanistic Insights. Chemical Science 2019, 10072. doi: 10.1039/C9SC02467K

  • Janakiram Vaitla, Annette Bayer, Kathrin H. Hopmann. Vinyl Sulfoxonium Ylide: A New Vinyl Carbenoid Transfer Reagent for the Synthesis of Heterocycles. Synlett 2019 doi: 10.1055/s-0037-1611771

  • Kathrin H. Hopman. How To Make Your Computational Paper Interesting and Have It Published, Organometallics 2019, 38, 603-605. doi: 10.1021/acs.organomet.8b00942


  • Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Iron‐Catalyzed Carbenoid Transfer Reactions of Vinyl Sulfoxonium Ylides: An Experimental and Computational Study. Angewandte Chemie IE 2018 doi:10.1002/anie.201810451. Selected as research highlight at Synfacts important insight. doi: 10.1055/s-0037-1611413
  • Janakiram Vaitla, Annette Bayer. Sulfoxonium ylide derived metal-carbenoids in organic synthesis (Review). Synthesis 2019, doi: 10.1055/s-0037-1610328
  • Glenn Morello, Hyong Zhong, Paul J. Chirik, Kathrin Helen Hopmann. Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity Chemical Science 2018 doi: 10.1039/C8SC01315B
  • Ljiljana Pavlovic, Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Rhodium-Catalyzed Hydrocarboxylation: Mechanistic Analysis Reveals Unusual Transition State for Carbon–Carbon Bond Formation. Organometallics 2018. doi: 10.1021/acs.organomet.7b00899
  • Marc Ferry Obst, Ljiljana Pavlovic, Kathrin Helen Hopmann. Carbon-carbon bonds with CO2: Insights from computational studies. Journal of Organometallic Chemistry 2018. doi: 10.1016/j.jorganchem.2018.02.020


  • Janakiram Vaitla, Kathrin Helen Hopmann, Annette Bayer. Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides. Organic letters 2017. doi: 10.1021/acs.orglett.7b03413
  • Janakiram Vaitla, Yngve Guttormsen, Jere K. Mannisto, Ainara Nova, Timo Repo, Annette Bayer, Kathrin Helen HopmannEnantioselective Incorporation of CO2: Status and Potential. ACS Catalysis 20177, 7231–7244 ISSN 2155-5435. doi: 10.1021/acscatal.7b02306.
  • Morello, Glenn Robert, Hopmann, Kathrin Helen Hopmann.
    A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation. ACS Catalysis 2017. ISSN 2155-5435.s doi:
  • Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin.
    Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides. Angewandte Chemie International Edition 2017, 56, 4277 – 4281. doi: 10.1002/anie.201610520
  • Skagseth, Susann; Akhter, Sundus; Paulsen, Marianne H; Muhammad, Zeeshan; Samuelsen, Ørjan; Leiros, Hanna-Kirsti S.; Bayer, Annette.
    Metallo-β-lactamase inhibitors by bioisosteric replacement: preparation, activity and binding. European Journal of Medicinal Chemistry 2017; Volum 135. ISSN 0223-5234.s 159 – 173.s doi: 10.1016/j.ejmech.2017.04.035.
  • Morello,G.R.
    Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials J. Mol. Modelling.  23:174
    doi: 10.1007/s00894-017-3348-2

For earlier publications, see here (K. Hopmann) and here (A. Bayer).