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Annia Galano and Juan Raúl Alvarez-Idaboy A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity Journal of Computational Chemistry 34

Article first published online: 13 AUG 2013 | DOI: 10.1002/jcc.23409

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A computational methodology designed to be a reliable tool in the kinetic study of radical-molecule reactions in solution is presented and validated by comparison with experimental results. Its uncertainties are no larger than those arising from experiments. The methodology is applied to the study of the free radical scavenging activity of chemical compounds.

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