On the Calculation of the Absolute Solvation Free Energy of Ionic Species: Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution-Reference-Cited by-同舟云学术

On the Calculation of the Absolute Solvation Free Energy of Ionic Species: Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution

Published:2000-05-04 Issue:21 Volume:104 Page:5155-5160
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Pliego Josefredo R.¹,Riveros José M.¹

Affiliation:

1. Instituto de Química, Universidade de São Paulo,CEP 05508-900 São Paulo, SP, Brazil

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp000041h

Reference43 articles.

1. Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions

2. Relative partition coefficients for organic solutes from fluid simulations

3. Monte Carlo simulations of liquid acetonitrile with a three-site model

4. Comparison of simple potential functions for simulating liquid water

5. Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges

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