Prof. Filipp U. Furche

Professor of Chemistry [Ph.D. in Chemistry, Universität Karlsruhe (TH)]. Professor Furche brings his theory expertise, particularly in electronic structure, to apply to the complex systems found in the atmosphere and in biological systems.

The goal of research in his group is to develop new electronic structure methods and to apply them to chemistry. Many successful theoretical concepts in chemistry share the following characteristics: (i) They provide useful accuracy at a reasonable price, (ii) they are robust, i.e., applicable to a variety of different systems and properties. The Furche group uses these criteria to select, develop, and improve electronic structure methods.

A focus is on efficient algorithms for molecular property calculations. Such calculations are needed to decode the complex spectroscopic information provided by the ORU's experimental groups and relate them to molecular structure. In particular, the Furche group aims to control the explosion of computational cost for larger systems which severely limits traditional electronic structure methods. For example, excited state structures and emission energies of molecules with well over 100 atoms can be computed with an efficient analytical excited state gradient implementation that was recently developed in Furche's lab and is based on time-dependent density functional theory (TDDFT). Other properties of interest to the ORU's experimental groups include (non-)linear optical properties, e.g. polarizabilities, Raman intensities, chiroptical properties such as circular dichroism (CD), and vibrational spectra. These developments are made available through the TURBOMOLE quantum chemistry package.

Often, Furche's methods allow pioneering applications to systems and properties that were not accessible before. For example, the photoexcited states of 4-(dimethylamino)benzonitrile causing its unusual dual fluorescence were assigned by Furche and co-workers for the first time using TDDFT calculations. Within the ORU, such methods will be applied to study photochemical reactivity and excited state dynamics of atmospheric contaminants in close collaboration with experimental and other theoretical groups.