Title : Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects.

Pub. Date : 2020 Feb 11

PMID : 32064385






1 Functional Relationships(s)
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1 The computational efficiency and beneficial scaling of the method allow for application to larger systems, as shown for hydrogen abstraction from 2-butanone by HO2 . Hydrogen heme oxygenase 2 Homo sapiens