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

  1. Kannath, S.
  2. Adamczyk, P.
  3. Ferro-Costas, D.
  4. Fernández-Ramos, A.
  5. Major, D.T.
  6. Dybala-Defratyka, A.
Revista:
Journal of Chemical Theory and Computation

ISSN: 1549-9626 1549-9618

Ano de publicación: 2020

Volume: 16

Número: 2

Páxinas: 847-859

Tipo: Artigo

DOI: 10.1021/ACS.JCTC.9B00774 GOOGLE SCHOLAR

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