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Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics (Gibbs free energies, entropies, and heat capacities) in numerous polar solvents. We are also able to predict ion solvation free energie...
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| Veröffentlicht in: | J Chem Phys |
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| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2017
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5336475/ https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4977037 |
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