Publikationen von Michael Roemelt
Alle Typen
Zeitschriftenartikel (21)
2021
Zeitschriftenartikel
140 (10), 139 (2021)
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory. Theoretical Chemistry Accounts 2019
Zeitschriftenartikel
15 (6), S. 3522 - 3536 (2019)
Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory. Journal of Chemical Theory and Computation
Zeitschriftenartikel
2 (5), 1800201 (2019)
Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations
Zeitschriftenartikel
38 (6), S. 1236 - 1247 (2019)
Mechanistic Insights into the Electrochemical Reduction of CO2 Catalyzed by Iron Cyclopentadienone Complexes. Organometallics
Zeitschriftenartikel
38 (2), S. 289 - 299 (2019)
Solvent-Controlled CO2 Reduction by a Triphos–Iron Hydride Complex. Organometallics 2018
Zeitschriftenartikel
118 (9), S. 4631 - 4701 (2018)
Homogeneously Catalyzed Electroreduction of Carbon Dioxide—Methods, Mechanisms, and Catalysts. Chemical Reviews
Zeitschriftenartikel
14 (1), S. 166 - 179 (2018)
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 2017
Zeitschriftenartikel
82 (22), S. 11669 - 11681 (2017)
Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine. The Journal of Organic Chemistry
Zeitschriftenartikel
56 (12), S. 6906 - 6919 (2017)
EPR/ENDOR and Theoretical Study of the Jahn–Teller-Active [HIPTN3N]MoVL Complexes (L = N–, NH). Inorganic Chemistry
Zeitschriftenartikel
7 (2), S. 459 - 465 (2017)
Cyclopentadienone iron complexes as efficient and selective catalysts for the electroreduction of CO2 to CO. Catalysis Science & Technology 2016
Zeitschriftenartikel
144 (20), S. 204113/1 - 204113/12 (2016)
A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions. The Journal of Chemical Physics 2015
Zeitschriftenartikel
17 (17), S. 4172 - 4175 (2015)
Synthesis and Characterization of a Brønsted Pair Functionalized Shape-Persistent Macrocycle. Organic Letters
Zeitschriftenartikel
143 (4), S. 044112/1 - 8 (2015)
Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors. The Journal of Chemical Physics 2014
Zeitschriftenartikel
16 (1), S. 264 - 276 (2014)
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 2013
Zeitschriftenartikel
138 (20), 204101 (2013)
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
Zeitschriftenartikel
15 (19), S. 7260 - 7276 (2013)
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
Zeitschriftenartikel
117 (14), S. 3069 - 3083 (2013)
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 2012
Zeitschriftenartikel
51 (1), S. 680 - 687 (2012)
Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 2011
Zeitschriftenartikel
334 (6058), S. 974 - 977 (2011)
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science
Zeitschriftenartikel
50 (17), S. 8397 - 8409 (2011)
Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry