Comparison of Implicit and Explicit Solvent Approaches in Ab Initio Evaluation of Thermochemistry in Solution: Application in Studying Boron Isotope Fractionation in Water-Reference-Cited by-同舟云学术

Comparison of Implicit and Explicit Solvent Approaches in Ab Initio Evaluation of Thermochemistry in Solution: Application in Studying Boron Isotope Fractionation in Water

Published:2023-03-14 Issue:11 Volume:127 Page:2503-2510
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Alibakhshi Amin¹²^ORCID,Steffen Julien¹,Pinilla Carlos³⁴,Hartke Bernd¹^ORCID

Affiliation:

1. Theoretical Chemistry, Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24118 Kiel, Germany

2. Theoretical Chemistry, Ruhr-Universitaet Bochum, D-44780 Bochum, Germany

3. Departamento de Física y Geociencias, Universidad del Norte, Km 5 via Puerto Colombia, Barranquilla 080020, Colombia

4. School of Chemistry, University of Bristol, Cantock’s Close Road, BS8 1TS Bristol, U.K.

Funder

H2020 Marie Sklodowska-Curie Actions

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c00154

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5. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

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