Fast and accurate calculation of hydration energies of molecules and ions-Reference-Cited by-同舟云学术

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Fast and accurate calculation of hydration energies of molecules and ions

Published:2020 Issue:26 Volume:22 Page:14591-14598
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Voityuk Alexander A.¹²³⁴⁵^ORCID,Vyboishchikov Sergei F.⁴⁵⁶³⁷^ORCID

Affiliation:

1. Institució Catalana de Recerca i Estudis Avançats (ICREA)

2. 08010 Barcelona

3. Spain

4. Institut de Química Computacional i Catàlisi and Departament de Química

5. Universitat de Girona

6. 17003 Girona

7. Peoples’ Friendship University of Russia (RUDN University)

Abstract

An accurate and efficient method for calculation of hydration free energy of ions and neutral molecules is presented.

Funder

Generalitat de Catalunya

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02667K

Reference57 articles.

1. Quantum Mechanical Continuum Solvation Models

2. A review of methods for the calculation of solution free energies and the modelling of systems in solution

3. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

4. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

5. Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications

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