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Predicting the Ionic Product of Water
We present a first-principles calculation and mechanistic characterization of the ion product of liquid water (K (W)), based on Quantum Cluster Equilibrium (QCE) theory with a variety of ab initio and density functional methods. The QCE method is based on T-dependent Boltzmann weighting of different...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5579052/ https://ncbi.nlm.nih.gov/pubmed/28860533 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-10156-w |
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