Theoretical Chemistry

Jacob Group

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.

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Current lectures in winter semester 2025/26

01.10.2025 [Theoretische Chemie]

"Computerchemie (Quantenchemie 2)"

"Fortgeschrittene Quantenchemie (Theoretische Biophysikalische Chemie)"

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Please register for the lectures in StudIP!

"Computerchemie" (B.Sc. Chemistry)
The module "Quantenchemie 2" starts with the first lecture seminar on Thursday, 23.10.2025 at 11.30 am. The lecture will take place in HF 30.023F in Hagenring 30. All further information will be announced via StudIP!

StudIP (Computerchemie)

Advanced Quantum Chemistry (M.Sc. Chemistry, M.Sc. Biochemistry, M.Sc. AIMS)
The lecture within the module "Theoretical Biophysical Chemistry" starts on Wednesday, 22.10.2025 at 8.00 am. The lecture will take place in HR 30.023F in Hagenring 30. All further information will be announced via StudIP!

StudIP (Advanced Quantum Chemistry)

Research

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.

By partitioning them into smaller building blocks, we make calculations for very large molecules possible.

We develop novel computational tools for modelling modern spectroscopic experiments

We develop next-generation density-functional theory methods.

We develop modern software for quantum chemistry.

Teaching

Lectures

More information about current and past lectures

Theses and Lab Courses

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.

Topics for theses and lab courses

Innovation Project "Computational Chemistry Research Lab"

In our innovative project, the "Quantenchemie 2" module of the bachelor's program in chemistry is transformed into a "Computational Chemistry Research Lab".

Transfer Project "Tasthirn"

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 "Chemie^3D", which dealt with the visualization of complex three-dimensional contents, to neurobiology.

Chemie3D

As part of the "in medias res" funding program, we developed an innovative teaching concept for the use of a 3D printer and virtual reality (VR) glasses in lectures and computational chemistry labs.

Theoretical Chemistry

Jacob Group

News

Current lectures in winter semester 2025/26

Research

Teaching

Lectures

Theses and Lab Courses

Innovation Project "Computational Chemistry Research Lab"

Transfer Project "Tasthirn"

Chemie3D

Research

Institute

Service

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