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 2026/27

01.10.2026 [Theoretische Chemie]

"Computerchemie (Quantenchemie 2)"

Theoretical Spectroscopy (Theoretical Biophysical Chemistry)

"Grundlagen der theoretischen Biologie (Bio-NAT 01)"

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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, 22.10.2026 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)

Theoretical Spectroscopy (M.Sc. Chemistry, M.Sc. AIMS)
The lecture within the module "Theoretical Biophysical Chemistry" starts on Wednesday, 21.10.2026 at 8.00 am. The lecture will take place in HR 30.026A in Hagenring 30. All further information will be announced via StudIP!

StudIP (Theoretical Spectroscopy)

"Grundlagen der theoretischen Biologie" (B.Sc. Biology)
The module "Grundlagen der theoretischen Biologie (Bio-NAT 01)" starts on Wednesday, 21.10.2026 at 1.15 pm. The lecture will take place at Schleinitzstr. 19, in room SN19.2. All further information will be announced via StudIP!

StudIP (Grundlagen der theoretischen Biologie)

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 approaches for quantifying uncertainties in quantum chemistry, 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 methods for quantifying uncertainties in quantum-chemical calculations.

We develop modern software for quantum chemistry.

Teaching

Lectures

More information about current and past lectures

Theses and Lab Courses

Bachelor’s and Master’s theses in theoretical chemistry are available at any time in all of our current research areas. Project work within the PC-F lab course (B.Sc. Chemistry) as well as research internships (M.Sc. Chemistry and M.Sc. AIMS) can also be carried out in theoretical chemistry.

Topics for theses and lab courses

Open Educational Ressources

As part of the Computational Chemistry Research Lab project, we have further developed and adapt the course materials for the Computer Chemistry seminar. Its now available as an Open Educational Resource (OER) in H5P format under the licence of CC-BY 4.0 on Twillo.

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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".

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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.

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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.

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Theoretical Chemistry

Jacob Group

News

Current Lectures in Winter Semester 2026/27

Research

Teaching

Lectures

Theses and Lab Courses

Open Educational Ressources

Innovation Project "Computational Chemistry Research Lab"

Transfer Project "Tasthirn"

Chemie3D

Research

Institute

Service

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