The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species
Author:
Affiliation:
1. Instituto de Química, Universidade de São Paulo, CEP 05508-900 São Paulo, SP, Brazil
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp004192w
Reference63 articles.
1. On the Calculation of the Absolute Solvation Free Energy of Ionic Species: Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution
2. Ab initio study of the hydroxide ion–water clusters: An accurate determination of the thermodynamic properties for the processes nH2O+OH−→HO−(H2O)n (n=1–4)
3. Continuum Corrections to the Polarization and Thermodynamic Properties of Ewald Sum Simulations for Ions and Ion Pairs at Infinite Dilution
4. Ionic charging free energies: Spherical versus periodic boundary conditions
5. Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules
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