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Applications of Quantum Chemical Methods

Open-shell transition-metal complexes, EPR/NMR, and catalysis

Significant parts of our extensive methodological developments are directed towards improved descriptions of transition-metal systems. These are of particular interest to metalloenzymes and bioinorganic chemistry described elsewhere. ... more to: Open-shell transition-metal complexes, EPR/NMR, and catalysis

Bioinorganic chemistry

Trigonal Cu coordination in azurin
© M. Kaupp

A particularly interesting application field in transition-metal chemistry are metalloenzyme sites, and the use of quantum-chemical calculations ... more to: Bioinorganic chemistry

Prediction of new compounds and new oxidation states

Bild
© AG Kaupp

The prediction of new species, in particular in the field of high-oxidation-state transition-metal complexes, has a long-standing history in our group. The prediction in 1993 ... more to: Prediction of new compounds and new oxidation states

Mixed-valent compounds

Bild
© M.Renz

In many areas of chemistry, for example in bioinorganic chemistry or molecular electronic devices, but also in other fields like physics, nano technology, homogenous or heterogenous catalysis, electron transfer (ET) reactions play a decisive role. These processes ... more to: Mixed-valent compounds

Electronic structure and EPR spectroscopy of biologically relevant radicals

Aided by our recently developed DFT approach for the calculation of electronic g-tensors, we have been able to relate structure, function, and spectroscopic properties of biologically relevant radicals. These studies have in part been motivated ... more to: Electronic structure and EPR spectroscopy of biologically relevant radicals

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Prof. Dr. M. Kaupp
Theoretical Chemistry
Quantum Chemistry