Publications

Khedkar, A.; Roemelt, M. Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory. Journal of Chemical Theory and Computation 2019, 15, 3522–3536.

Roemelt, M.; Pantazis, D. A. Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations 2019, 2, 1800201.

Oberem, E.; Roesel, A. F.; Rosas-Hernández, A.; Kull, T.; Fischer, S.; Spannenberg, A.; Junge, H.; Beller, M.; Ludwig, R.; Roemelt, M.; Francke, R. Mechanistic Insights into the Electrochemical Reduction of CO₂ Catalyzed by Iron Cyclopentadienone Complexes. Organometallics 2019, 38, 1236–1247.

Iffland, L.; Khedkar, A.; Petuker, A.; Lieb, M.; Wittkamp, F.; van Gastel, M.; Roemelt, M.; Apfel, U.-P. Solvent-Controlled CO₂ Reduction by a Triphos–Iron Hydride Complex. Organometallics 2019, 38, 289–299.