Research interests

  • Computational chemistry

  • Method development

  • Theoretical spectroscopy

Research Units in UniSysCat

Awards (selection)

2018 Emmy-Noether Grant
2014 Otto-Hahn Medal of the Max-Planck Society
2013 Otto-Hahn Award of the Max-Planck Society
2013 Ernst-Haage-Preis of the MPI CEC

Prof. Dr. Michael Römelt
Institut für Chemie
Humboldt Universität zu Berlin
Brook-Taylor-Straße 2
12489 Berlin
+49 30 2093 82702

Publications (selection)

A. Khedkar, M. Roemelt, Modern multiference methods and their application in transition metal chemistry. Phys. Chem. Chem. Phys. 202123, 17097-17112

M. Ugandi, M. Roemelt, An Ab Initio Computational Study of Electronic and Structural Factors in the Isomerization of Donor-Acceptor Stenhouse Adducts. J. Phys. Chem. A 2020124, 7756-7767

A. Khedkar, M. Roemelt, Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited States. J. Chem. Theory Comput. 202016, 4993-5005

A. Khedkar, M. Roemelt, Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory. J. Chem. Theory Comput. 201915, 3522-3536

M. Roemelt, V. Krewald, D. A. Pantazis, Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex. J. Chem. Theory. Comp. 201814, 166-179

R. Francke, B. Schille, M. Roemelt, Homogeneously Catalyzed Electroreduction of Carbon Dioxide – Methods, Mechanisms and Catalysts. Chem. Rev. 2018118, 4631-4701

A. Rosas-Hernández, H. Junge, M. Beller, M. Roemelt, R. Francke, Cyclopentadienone iron complexes as efficient and selective catalysts for the electroreduction of CO2 to CO. Cat. Sci. Technol. 20177, 459-467

M. Roemelt, S. Guo, G. K.-L. Chan, A projected approximation to strongly contracted N-Electron valence perturbation theory for DMRG wavefunctions. J. Chem. Phys. 2016144, 204113

M. Roemelt, Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors. J. Chem. Phys. 2015143, 044112

M. Roemelt, D. Maganas, S. DeBeer, F. Neese, A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy. J. Chem. Phys. 2013138, 204101