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High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad

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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. (2017). High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad. Angewandte Chemie International Edition, 56(37), 11003-11010. doi:10.1002/anie.201701163.


Cite as: http://hdl.handle.net/21.11116/0000-0007-7B47-0
Abstract
Quantum chemistry can be used as a powerful link between theory and experiment for studying reactions in all areas of catalysis. The key feature of this approach is the combination of quantum chemistry with a range of high‐level spectroscopic methods. This allows for conclusions to be reached that neither theory nor experiment would have been able to obtain in isolation.