Römelt, M., V. Krewald and D. Pantazis: Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex. In: Journal of Chemical Theory and Computation 14, 1, 166-179 (2018).
doi: 10.1021/acs.jctc.7b01035
Sharma, A., M. Roemelt, M. Reithofer, R. R. Schrock, B. M. Hoffman and F. Neese: EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N- ,NH). In: Inorganic Chemistry 56, 12, 6906-6919 (2017).
doi: 10.1021/acs.inorgchem.7b00364
Römelt, M.: Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors. In: Journal of Chemical Physics 143, 4, 044112-1-044112-8, Seq. No.: 044112 (2015).
doi: 10.1063/1A927432
Maganas, D., M. Römelt, T. Weyhermüller, R. Blume, M. Hävecker, A. Knop-Gericke, S. DeBeer, R. Schlögl and F. Neese: L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz.. In: Physical Chemistry Chemical Physics 16, 1, 264-276 (2014).
doi: 10.1039/c3cp52711e
Maganas, D., M. Römelt, M. Hävecker, A. Trunschke, A. Knop-Gericke, R. Schlögl and F. Neese: First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches. In: Physical Chemistry Chemical Physics 15, 7260-7276 (2013).
doi: 10.1039/c3cp50709b
Römelt, M., D. Maganas, S. DeBeer and F. Neese: A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy. In: Journal of Chemical Physics 138, Seq. No.: 204101 (2013).
doi: 10.1063/1.4804607
Römelt, M. and F. Neese: Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function. In: Journal of Physical Chemistry A 117, 3069-3083 (2013).
doi: 10.1021/jp3126126
Maekawa, M., M. Römelt, C. G. Daniliuc, P. G. Jones, P. S. White, F. Neese and M. D. Walter: Reactivity studies on [Cp'MnX(thf)]2: manganese amide and polyhydride synthesis. In: Chemical Science 3, 2972-2979 (2012).
doi: 10.1039/C2SC20737K
Römelt, M., M. A. Beckwith, C. Duboc, M.-N. Collomb, F. Neese and S. DeBeer: Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds. In: Inorganic Chemistry 51, 680-687 (2012).
doi: 10.1021/ic202229b
Beckwith, M. A., M. Römelt, M.-N. Collomb, C. DuBoc, T.-C. Weng, U. Bergmann, P. Glatzel, F. Neese and S. DeBeer: Manganese K ßX-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions. In: Inorganic Chemistry 50, 8397-8409 (2011).
doi: 10.1021/ic200970t
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