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Quantum chemical modelling of the C–H cleavage mechanism in oxidation of ethylbenzene and its derivates by ethylbenzene dehydrogenase |
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| Authors: | Maciej Szaleniec Malgorzata Witko Johann Heider |
| Affiliation: | aInstitute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland bInstitut für Biologie, Technische Universität Darmstadt, Germany |
| Abstract: | |
| Keywords: | Ethylbenzene dehydrogenase Quantitative structure activity relationship (QSAR) DFT |
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