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Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

[Image: see text] Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a path-integral formalism in combination with free-energy perturbation and umbrella sampling (PI-FEP...

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Detalles Bibliográficos
Autores principales:	Kannath, Suraj, Adamczyk, Paweł, Ferro-Costas, David, Fernández-Ramos, Antonio, Major, Dan Thomas, Dybala-Defratyka, Agnieszka
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7588029/ https://www.ncbi.nlm.nih.gov/pubmed/31904954 http://dx.doi.org/10.1021/acs.jctc.9b00774

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