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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 9(21), p. 5232-5242, 2019

DOI: 10.1039/c8cp05593a

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Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicals

Journal article published in 2019 by Qinghui Meng, Yicheng Chi, Lidong Zhang ORCID, Peng Zhang ORCID, Liusi Sheng
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The isomerization and dissociation reactions of methyl decanoate (MD) radicals were theoretically investigated by using high-level theoretical calculations based on a two-layer ONIOM method, employing the QCISD(T)/CBS method for the high layer and the M06-2X/6-311++G(d,p) method for the low layer.