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.
Zeitschrift:
Journal of Chemical Theory and Computation

ISSN: 1549-9626 1549-9618

Datum der Publikation: 2020

Ausgabe: 16

Nummer: 2

Seiten: 847-859

Art: Artikel

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