Computer simulations provide insights into molecular systems that would not be possible from experiment alone. We develop quantum-chemical methods for the description of complex chemical systems – ranging from biomolecules to materials. We apply these methods to study spectroscopic properties and to design functional chemical systems – for energy conversion, for catalysis, and for drug discovery.
Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI
Julia Brüggemann, Mario Wolter, Christoph R. Jacob
J. Chem. Phys. 157 (2022), 244107
Our research aims at the theoretical description of complex chemical systems. Ultimately, we want to enable a quantum-chemical design of functional chemical systems.
Our group develops simulation methods for complex chemical systems that make it possible to treat large chemical systems with hundreds to thousands of atoms. To this end, we develop multiscale methods that enable an efficient treatment by using a partitioning into smaller subsystems and that make it possible to combine different quantum-chemical methods. In addition, we develop quantum-chemical methods for theoretical spectroscopy, work on next-generation density-functional theory approaches, and apply computational methods for challenging problems of modern chemistry.
Our method development is driven by concrete applications, on which we work in interdisciplinary collaborations with experimental groups. This ranges from the elucidation of catalytic reaction mechanism over drug discovery to computational materials design.
Bachelor and Master theses on topics of our research projects in theoretical chemistry are possible at any time. Student research projects as part of the PC-F advanced lab course (B.Sc. Chemistry) as well as research labs (M.Sc. Chemistry and M.Sc. Chemical Biology) can also be done in theoretical chemistry.
Successfull innovative teaching-learning projects can be transferred to other departments at the TU Braunschweig within the "Transferprogramm". We have transferred our teaching-learning concept "Chemie3D", which dealt with the visualization of complex three-dimensional contents, to neurobiology.