Published in
Royal Society of Chemistry, Chemical Communications, 85(55), p. 12749-12764, 2019
DOI: 10.1039/c9cc05458h
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Mechanistic understanding of catalysis by combining mass spectrometry and computation
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Abstract
The combination of mass spectrometry and computational chemistry has been proven to be powerful for exploring reaction mechanisms. The former provides information of reaction intermediates, while the latter gives detailed reaction energy profiles.