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...

Descripción completa

Detalles Bibliográficos
Autores principales: Raposo-Hernández, Gema, Martínez, José M., Pappalardo, Rafael R., Den Auwer, Christophe, Sánchez Marcos, Enrique
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

Ejemplares similares