Quantum Chemistry of Complex Molecular Systems

Prof. Dr. Michael Römelt

Research Group Leader
+49 (0)234/32-26749

University of Bonn in the period between 2006 – 2011
MPI CEC from 2011 - 2013 (Doctoral Student)
MPI KOFO from 2015 - 2019 (Otto-Hahn Research Group Leader) with Prof. Thiel

Michael Roemelt became Emmy Noether Group Leader at the Ruhr-Universität Bochum in 2018. This web page documents the activities of his group at the Max-Planck-Institut für Kohlenforschung.

Complex molecular systems, such as mono- and polynuclear transition metal compounds, play a key role in many areas of chemistry. They serve a multitude of purposes in various applications in homogeneous inorganic and bioinorganic catalysis as well as functional materials. Yet understanding and predicting their properties as well as their reactivity is a great challenge and one of the current frontiers of theoretical chemistry. Our research group focuses on both, the development of novel quantum chemical methods that are especially designed to tackle complex molecules and on the application of existing methods to tackle interesting chemical problems. The former aspect of our work is centered around modern multireference methods such as the density matrix renormalization group. With the help of these methods it is possible to correctly describe complex molecules that are difficult if not impossible to access using conventional methods like the complete active space self-consistent field (CASSCF). In addition to our efforts in theory development we conduct computational studies of different inorganic and organic systems using a variety of quantum chemical methods, ranging from density functional theory to high-level ab initio multireference methods. These studies concern chemical reactivities as well as spectroscopic properties. A short description of some of our recent research projects can be found below.

Our research group is affiliated to the Max-Planck-Institut für Kohlenforschung in Mülheim an der Ruhr and is located at the Ruhr-University Bochum. It is funded by the Max Planck Society in the framework of the "Otto-Hahn Award" program. If you are interested in our research, please contact us via michael.roemelt@theochem.rub.de.

Research Topics:

In the last decade the ab initio density matrix renormalization group (DMRG) has been shown to provide a reasonable and accurate alternative to complete active space (CAS) methods as basis for molecular multireference calculations. It can be regarded... [more]
Among the numerous methods for the activation of carbon dioxide and its use as C1-building block, its electrocatalytic reduction constitutes a promising approach. In particular, the electrogeneration of carbon monoxide is... [more]

Research Reports:


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