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A Coupled EXAFS–Molecular Dynamics Study on PuO(2)(+) and NpO(2)(+) Hydration: The Importance of Electron Correlation in Force-Field Building
[Image: see text] The physicochemical properties of the monovalent actinyl cations, PuO(2)(+) and NpO(2)(+), in water have been studied by means of classical molecular dynamic simulations. A specific set of cation-water intermolecular potentials based on ab initio potential energy surfaces has been...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9199009/ https://www.ncbi.nlm.nih.gov/pubmed/35616567 http://dx.doi.org/10.1021/acs.inorgchem.2c00461 |