DFT calculations in solution systems: solvation energy, dispersion energy and entropy-Reference-Cited by-同舟云学术

DFT calculations in solution systems: solvation energy, dispersion energy and entropy

Published:2023 Issue:2 Volume:25 Page:913-931
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Si-Cong¹,Zhu Xin-Rui¹,Liu Dan-Yang¹,Fang De-Cai¹^ORCID

Affiliation:

1. College of Chemistry, Beijing Normal University, Beijing 100875, China

Abstract

DFT studies in solution systems remain challenging, especially in determining dispersion correction and entropy correction, and this review addresses these issues.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04720A

Reference215 articles.

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4. A.Ben-Naim , Solvation Thermodynamics , Springer, New York , 1st edn, 1987

5. Volumen und Hydratationswärme der Ionen

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