| Homogeneously catalyzed electroreduction of carbon dioxide—methods, mechanisms, and catalysts R Francke, B Schille, M Roemelt Chemical reviews 118 (9), 4631-4701, 2018 | 1010 | 2018 |
| 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 | 938 | 2011 |
| Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals. M Römelt, S Ye, F Neese Inorganic Chemistry 48 (3), 784-785, 2009 | 248 | 2009 |
| 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), 2013 | 247 | 2013 |
| 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 | 156 | 2013 |
| 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 | 127 | 2012 |
| 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 | 125 | 2011 |
| ORCA: an ab initio DFT and semiempirical SCF-MO package F Neese, F Wennmohs University of Bonn, Bonn, Germany, 2007 | 113 | 2007 |
| 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 | 99 | 2014 |
| 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 | 94 | 2013 |
| 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 | 90 | 2017 |
| 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 | 68 | 2018 |
| 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), 2016 | 64 | 2016 |
| 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 | 59 | 2010 |
| Enantioselective electrochemical lactonization using chiral iodoarenes as mediators WC Gao, ZY Xiong, S Pirhaghani, T Wirth Synthesis 51 (01), 276-284, 2019 | 57 | 2019 |
| Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory A Khedkar, M Roemelt Journal of Chemical Theory and Computation 15 (6), 3522-3536, 2019 | 53 | 2019 |
| 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 | 51 | 2019 |
| 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 | 51 | 2017 |
| 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 | 45 | 2010 |
| 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 | 38 | 2014 |
