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

Author:

Kannath Suraj1,Adamczyk Paweł1,Ferro-Costas David23,Fernández-Ramos Antonio3ORCID,Major Dan Thomas4ORCID,Dybala-Defratyka Agnieszka1ORCID

Affiliation:

1. Institute of Applied Radiation Chemistry, Faculty of Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland

2. LAQV@REQUIMTE, Department of Chemistry & Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal

3. Center for Research in Biological Chemistry and Molecular Materials (CIQUS), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain

4. Department of Chemistry and Institute for Nanotechnology & Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Israel

Funder

European Commission

European Regional Development Fund

Narodowe Centrum Nauki

Xunta de Galicia

Conseller?a de Cultura, Educaci?n e Ordenaci?n Universitaria, Xunta de Galicia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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