Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale-Reference-Cited by-同舟云学术

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

Published:2015 Issue:40 Volume:17 Page:26745-26755
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Carvalho Nathalia F.¹²³⁴,Pliego Josefredo R.¹²³⁴

Affiliation:

1. Departamento de Ciências Naturais

2. Universidade Federal de São João del Rei

3. São João del-Rei

4. Brazil

Abstract

A solvation free energy scale excluding the net electrostatic potential inside the solute cavity is presented.

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP03798K

Reference103 articles.

1. Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

2. Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?

3. The Protoelectric Potential Map (PPM): An Absolute Two-Dimensional Chemical Potential Scale for a Global Understanding of Chemistry

4. Predicting pKa in Implicit Solvents: Current Status and Future Directions

Cited by 61 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Hybrid Cluster-Continuum Method for Single-Ion Solvation Free Energy in Acetonitrile Solvent;The Journal of Physical Chemistry A;2024-07-25

2. Lithium-coupled electron transfer reactions of nano-confined WOx within Zr-based metal–organic framework;Frontiers in Chemistry;2024-06-14

3. Colorimetric Detection of Sulfur Mustard with 4-(p-Nitrobenzyl)pyridine and Its Derivatives;Analytical Chemistry;2024-05-10

4. The role of charge in microdroplet redox chemistry;Nature Communications;2024-04-30

5. Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters;Journal of Molecular Modeling;2024-01-12