Michael Roemelt
Michael Roemelt
Emmy-Noether Group Leader, Ruhr-University Bochum
Verified email at theochem.rub.de - Homepage
Title
Cited by
Cited by
Year
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor
KM Lancaster, M Roemelt, P Ettenhuber, Y Hu, MW Ribbe, F Neese, ...
Science 334 (6058), 974-977, 2011
6592011
Homogeneously catalyzed electroreduction of carbon dioxide—methods, mechanisms, and catalysts
R Francke, B Schille, M Roemelt
Chemical reviews 118 (9), 4631-4701, 2018
3232018
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.
M Roemelt, S Ye, F Neese
Inorganic chemistry 48 (3), 784-785, 2009
1642009
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
M Roemelt, D Maganas, S DeBeer, F Neese
The Journal of chemical physics 138 (20), 204101, 2013
1502013
Manganese Kβ X-ray emission spectroscopy as a probe of metal–ligand interactions
MA Beckwith, M Roemelt, MN Collomb, C DuBoc, TC Weng, U Bergmann, ...
Inorganic chemistry 50 (17), 8397-8409, 2011
1062011
Manganese K-edge X-ray absorption spectroscopy as a probe of the metal–ligand interactions in coordination compounds
M Roemelt, MA Beckwith, C Duboc, MN Collomb, F Neese, S DeBeer
Inorganic chemistry 51 (1), 680-687, 2012
1012012
First principles calculations of the structure and V L-edge X-ray absorption spectra of V 2 O 5 using local pair natural orbital coupled cluster theory and spin–orbit coupled …
D Maganas, M Roemelt, M Hävecker, A Trunschke, A Knop-Gericke, ...
Physical Chemistry Chemical Physics 15 (19), 7260-7276, 2013
1002013
ORCA: an ab initio DFT and semiempirical SCF-MO package
F Neese
University of Bonn, Bonn, Germany, 2007
802007
Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function
M Roemelt, F Neese
The Journal of Physical Chemistry A 117 (14), 3069-3083, 2013
642013
L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz
D Maganas, M Roemelt, T Weyhermüller, R Blume, M Hävecker, ...
Physical Chemistry Chemical Physics 16 (1), 264-276, 2014
622014
Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN3N]MoL Complexes (L = N2, CO, NH3)
RL McNaughton, M Roemelt, JM Chin, RR Schrock, F Neese, ...
Journal of the American Chemical Society 132 (25), 8645-8656, 2010
482010
Synthesis of benzoxazoles using electrochemically generated hypervalent iodine
O Koleda, T Broese, J Noetzel, M Roemelt, E Suna, R Francke
The Journal of Organic Chemistry 82 (22), 11669-11681, 2017
392017
Dealing with complexity in open-shell transition metal chemistry from a theoretical perspective: Reaction pathways, bonding, spectroscopy, and magnetic properties
F Neese, W Ames, G Christian, M Kampa, DG Liakos, DA Pantazis, ...
Advances in Inorganic Chemistry 62, 301-349, 2010
372010
A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions
M Roemelt, S Guo, GKL Chan
The Journal of chemical physics 144 (20), 204113, 2016
352016
ORCA, version 3.0
F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ...
Max Planck Institute for Chemical Energy Conversion, Mülheim/Ruhr, Germany, 2014
282014
Cyclopentadienone iron complexes as efficient and selective catalysts for the electroreduction of CO 2 to CO
A Rosas-Hernández, H Junge, M Beller, M Roemelt, R Francke
Catalysis Science & Technology 7 (2), 459-465, 2017
242017
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed …
M Roemelt, V Krewald, DA Pantazis
Journal of Chemical Theory and Computation 14 (1), 166-179, 2018
232018
Reactivity studies on [Cp′ MnX (thf)] 2: manganese amide and polyhydride synthesis
M Maekawa, M Römelt, CG Daniliuc, PG Jones, PS White, F Neese, ...
Chemical Science 3 (10), 2972-2979, 2012
212012
Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group
M Roemelt, DA Pantazis
Advanced Theory and Simulations 2 (5), 1800201, 2019
112019
Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors
M Roemelt
The Journal of chemical physics 143 (4), 044112, 2015
102015
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