Theoretical spectroscopic protocols for catalysis

An important activity in the group is to develop valid spectroscopic protocols that are able to treat relevant problems that are met in the fields of homogeneous and heterogeneous catalysis. The ultimate goal here is to develop a spectroscopic information content that is transferable between the homogeneous and heterogeneous catalysis worlds.

Representative Publications:

 Maganas, D.; Trunschke, A.; Schlögl, R.; Neese, F., A Unified View on Heterogeneous and Homogeneous Catalysts through a Combination of Spectroscopy and Quantum Chemistry. Faraday discussions 2016, 188, 181-197.

Kubas, A.; Noak, J.; Trunschke, A.; Schlögl, R.; Neese, F.; Maganas, D., A Combined Experimental and Theoretical Spectroscopic Protocol for Determination of the Structure of Heterogeneous Catalysts: Developing the Information Content of the Resonance Raman Spectra of M1 MoVOx. Chemical science 2017, 8, 6338-6353.

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