Publikationen von Michael Roemelt

Zeitschriftenartikel (21)

2021
Zeitschriftenartikel
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 140 (10), 139 (2021)
2019
Zeitschriftenartikel
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 15 (6), S. 3522 - 3536 (2019)
Zeitschriftenartikel
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 2 (5), 1800201 (2019)
Zeitschriftenartikel
Oberem, E.; Roesel, A. F.; Rosas-Hernández, A.; Kull, T.; Fischer, S.; Spannenberg, A.; Junge, H.; Beller, M.; Ludwig, R.; Roemelt, M. et al.; Francke, R.: Mechanistic Insights into the Electrochemical Reduction of CO2 Catalyzed by Iron Cyclopentadienone Complexes. Organometallics 38 (6), S. 1236 - 1247 (2019)
Zeitschriftenartikel
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 38 (2), S. 289 - 299 (2019)
2018
Zeitschriftenartikel
Francke, R.; Schille, B.; Roemelt, M.: Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts. Chemical Reviews 118 (9), S. 4631 - 4701 (2018)
Zeitschriftenartikel
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 14 (1), S. 166 - 179 (2018)
2017
Zeitschriftenartikel
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 82 (22), S. 11669 - 11681 (2017)
Zeitschriftenartikel
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 56 (12), S. 6906 - 6919 (2017)
Zeitschriftenartikel
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 7 (2), S. 459 - 465 (2017)
2016
Zeitschriftenartikel
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 144 (20), S. 204113/1 - 204113/12 (2016)
2015
Zeitschriftenartikel
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 17 (17), S. 4172 - 4175 (2015)
Zeitschriftenartikel
Roemelt, M.: Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors. The Journal of Chemical Physics 143 (4), S. 044112/1 - 8 (2015)
2014
Zeitschriftenartikel
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 16 (1), S. 264 - 276 (2014)
2013
Zeitschriftenartikel
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 138 (20), 204101 (2013)
Zeitschriftenartikel
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 15 (19), S. 7260 - 7276 (2013)
Zeitschriftenartikel
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 117 (14), S. 3069 - 3083 (2013)
2012
Zeitschriftenartikel
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 51 (1), S. 680 - 687 (2012)
2011
Zeitschriftenartikel
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 334 (6058), S. 974 - 977 (2011)
Zeitschriftenartikel
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 50 (17), S. 8397 - 8409 (2011)
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