direkt zum Inhalt springen

direkt zum Hauptnavigationsmenü

Sie sind hier

TU Berlin

Inhalt des Dokuments

Applications of Quantum Chemical Methods

Open-shell transition-metal complexes, EPR/NMR, and catalysis [1]

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 [2]

Bioinorganic chemistry [3]

Trigonal Cu coordination in azurin

A particularly interesting application field in transition-metal chemistry are metalloenzyme sites, and the use of quantum-chemical calculations ... more to: Bioinorganic chemistry [4]

Prediction of new compounds and new oxidation states [5]

Bild

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 [6]

Mixed-valent compounds [7]

Bild

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 [8]

Electronic structure and EPR spectroscopy of biologically relevant radicals [9]

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 [10]

Prof. Dr. M. Kaupp
Theoretical Chemistry
Quantum Chemistry
------ Links: ------

Zusatzinformationen / Extras

Quick Access:

Schnellnavigation zur Seite über Nummerneingabe

Auxiliary Functions

Copyright TU Berlin 2008