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Absolute ion hydration free energy scale and the surface potential of water via quantum simulation
With a goal of determining an absolute free energy scale for ion hydration, quasi-chemical theory and ab initio quantum mechanical simulations are employed to obtain an accurate value for the bulk hydration free energy of the Na(+) ion. The free energy is partitioned into three parts: 1) the inner-s...
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| Pubblicato in: | Proc Natl Acad Sci U S A |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
National Academy of Sciences
2020
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7720161/ https://ncbi.nlm.nih.gov/pubmed/33203676 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.2017214117 |
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