Publications of Michael Roemelt

Journal Article (21)

2021
Journal Article
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.
2019
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
2018
Journal Article
Francke, R.; Schille, B.; Roemelt, M. Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts. Chemical Reviews 2018, 118, 4631–4701.
Journal Article
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.
2017
Journal Article
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.
Journal Article
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]MoVL Complexes (L = N, NH). Inorganic Chemistry 2017, 56, 6906–6919.
Journal Article
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.
2016
Journal Article
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.
2015
Journal Article
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.
Journal Article
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.
2014
Journal Article
Maganas, D.; Roemelt, M.; Weyhermüller, T.; Blume, R.; Hävecker, M.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F. L-Edge X-Ray Absorption Study of Mononuclear Vanadium Complexes and Spectral Predictions Using a Restricted Open Shell Configuration Interaction Ansatz. Physical Chemistry Chemical Physics 2014, 16, 264–276.
2013
Journal Article
Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A Combined DFT and Restricted Open-Shell Configuration Interaction Method Including Spin-Orbit Coupling: Application to Transition Metal L-Edge X-Ray Absorption Spectroscopy. The Journal of Chemical Physics 2013, 138.
Journal Article
Manganas, D.; Roemelt, M.; Hävecker, M.; Trunschke, A.; Knop-Gericke, A.; Schlögl, R.; Neese, F. 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. Physical Chemistry Chemical Physics 2013, 15, 7260–7276.
Journal Article
Roemelt, M.; Neese, F. Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave Function. The Journal of Physical Chemistry A 2013, 117, 3069–3083.
2012
Journal Article
Roemelt, M.; Beckwith, M. A.; Duboc, C.; Collomb, M.-N.; Neese, F.; DeBeer, S. Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 2012, 51, 680–687.
2011
Journal Article
Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S. X-Ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 2011, 334, 974–977.
Journal Article
Beckwith, M. A.; Roemelt, M.; Collomb, M.-N.; DuBoc, C.; Weng, T.-C.; Bergmann, U.; Glatzel, P.; Neese, F.; DeBeer, S. Manganese Kβ X-Ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry 2011, 50, 8397–8409.
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