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Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics
The chemical equilibrium between self-ionized and molecular water dictates the acid–base chemistry in aqueous solutions, yet understanding the microscopic mechanisms of water self-ionization remains experimentally and computationally challenging. Herein, Density Functional Theory (DFT)–based deep ne...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
National Academy of Sciences
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10655216/ https://www.ncbi.nlm.nih.gov/pubmed/37931100 http://dx.doi.org/10.1073/pnas.2302468120 |