Publications of Michael Roemelt

Singh, G.; Gamboa, S.; Orio, M.; Pantazis, D. A.; Roemelt, M. Magnetic Exchange Coupling in Cu Dimers Studied with Modern Multireference Methods and Broken-Symmetry Coupled Cluster Theory. Theoretical Chemistry Accounts 2021, 140, 139.

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.

Francke, R.; Schille, B.; Roemelt, M. Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts. Chemical Reviews 2018, 118, 4631–4701.

Roemelt, M.; Krewald, V.; Pantazis, D. A. Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex. Journal of Chemical Theory and Computation 2018, 14, 166–179.

Koleda, O.; Broese, T.; Noetzel, J.; Roemelt, M.; Suna, E.; Francke, R. Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine. The Journal of Organic Chemistry 2017, 82, 11669–11681.

Sharma, A.; Roemelt, M.; Reithofer, M.; Schrock, R. R.; Hoffmann, B. M.; Neese, F. EPR/ENDOR and Theoretical Study of the Jahn–Teller-Active [HIPTN₃N]Mo^VL Complexes (L = N^–, NH). Inorganic Chemistry 2017, 56, 6906–6919.

Rosas-Hernández , A.; Junge, H.; Beller, M.; Roemelt, M.; Francke, R. Cyclopentadienone Iron Complexes as Efficient and Selective Catalysts for the Electroreduction of CO₂ to CO. Catalysis Science & Technology 2017, 7, 459–465.

Roemelt, M.; Guo, S.; Chang, G. K.-L. A Projected Approximation to Strongly Contracted N-Electron Valence Perturbation Theory for DMRG Wavefunctions. The Journal of Chemical Physics 2016, 144, 204113/1–204113/12.

Vliegenthart, A. B.; Welling, F. A. L.; Roemelt, M.; Klein Gebbink, R. J. M.; Otte, M. Synthesis and Characterization of a Brønsted Pair Functionalized Shape-Persistent Macrocycle. Organic Letters 2015, 17, 4172–4175.

Roemelt, M. Spin Orbit Coupling for Molecular Ab Initio Density Matrix Renormalization Group Calculations: Application to g-Tensors. The Journal of Chemical Physics 2015, 143, 044112/1–8.