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Real single ion solvation free energies with quantum mechanical simulation
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combi...
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| Publicat a: | Chem Sci |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Royal Society of Chemistry
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5625628/ https://ncbi.nlm.nih.gov/pubmed/28989643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc02138k |
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