Dual-Level Approach to Instanton Theory.
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DOI: 10.1021/acs.jctc.8b00068
Abstract: Instanton theory is an established method to calculate rate constants of chemical reactions including atom tunneling. Technical and methodological improvements increased its applicability. Still, a large number of energy and gradient calculations is necessary to… read more here.
Keywords: instanton; theory; instanton theory; dual level ... See more keywords