Junior Research Group Theoretical Chemistry

The junior research group theoretical chemistry at the Center for Functional Nanostructures was established in March 2010. We mainly develop quantum chemical methods for large systems, such as bio-molecules or nanostructures on surfaces. We focus on subsystem approaches, in which the total system is divided into smaller subsystems that are each treated individually. Besides its efficiency, one advantage of such an approach is the possibility to focus on those subsystems that are most important for the chemical questions under investigation.

More on our current projects can be found under Research.

NEWS

Lecture "Applied Quantum Chemistry"

This semester we offer a lecture "Applied Quantum Chemistry", together with Prof. Wim Klopper and Prof. Marcus Elstner.

Further Information

PhD positions Several PhD positions are available in the junior research group theoretical chemistry. Please contact Dr. Christoph Jacob for more details.

Review on Embedding Methods

In a new review article published in Annual Reports C of the RSC we provide an overview on the calculation of excited states in complex chemical systems, in particular with embedding methods.

Theoretical X-Ray Spectroscopy

Our first Paper on x-ray absorption spectroscopy has been published in Chemistry - A European Journal. In collaboration with Matthias Bauer (TU Kaiserslautern), we show that high-resolution XANES-spectroscopy can probe the electronic structure in substituted ferrocenes.

Unambiguous Potentials

Our paper presenting a new method for the optimization of effective potentials has been published in the Journal of Chemical Physics. This makes it possible to determine such potentials in a stable and unambiguous way, for instance for use in embedding methods.

Vibrational Signatures of Helices

Our Paper on the identification of signatures of 3₁₀-helical polypeptides in Raman optical activity spectra using an analysis in terms of localized modes appeared in ChemPhysChem.