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Theoretical Spectroscopy of Open Shell Transition Metals in Enzymes and Model Complexes

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Neese, F. (2013). Theoretical Spectroscopy of Open Shell Transition Metals in Enzymes and Model Complexes. Talk presented at XVIth International Conference on Biological Inorganic Chemistry. Grenoble, France. 2013-07-22 - 2013-07-26.


Cite as: http://hdl.handle.net/21.11116/0000-0007-A2C8-0
Abstract
Open Shell transition metal ions play fundamental roles in the active sites of enzymes, in catalysis, in materials science and molecular magnetism to only name a few important research fields. The reactivities and spectroscopic properties of these open-shell transition metal ions are complex and represent a substantial challenge for theoretical chemistry. In the past years we have been involved in developing and applying theoretical methods ranging from density functional theory to multireference wavefunction approaches to problems in transition metal chemistry (e. g. 1-6). The talk will present selected examples from this work.