A Coupled EXAFS-Molecular Dynamics Study on PuO2+ and NpO2+ Hydration: The Importance of Electron Correlation in Force-Field Building.

A Coupled EXAFS-Molecular Dynamics Study on PuO₂⁺ and NpO₂⁺ Hydration: The Importance of Electron Correlation in Force-Field Building.

Raposo-Hernández, Gema; Martínez, José M; Pappalardo, Rafael R; Den Auwer, Christophe; Sánchez Marcos, Enrique.

Afiliação

Raposo-Hernández G; Department of Physical Chemistry, University of Seville, 41012 Seville, Spain.
Martínez JM; Department of Physical Chemistry, University of Seville, 41012 Seville, Spain.
Pappalardo RR; Department of Physical Chemistry, University of Seville, 41012 Seville, Spain.
Den Auwer C; Université Côte d' Azur, CNRS, ICN, 06108 Nice, France.
Sánchez Marcos E; Department of Physical Chemistry, University of Seville, 41012 Seville, Spain.

Inorg Chem ; 61(23): 8703-8714, 2022 Jun 13.

Article em En | MEDLINE | ID: mdl-35616567

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article