Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water

Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water

EXAFS spectroscopy is one of the most used techniques to solve the structure of actinoid solutions. In this work a systematic analysis of the EXAFS spectra of four actinyl cations, [UO<sub>2</sub>]<sup>2+</sup>, [NpO<sub>2</sub>]<sup>2+</sup>, [NpO<...

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Bibliographic Details
Main Authors: Sergio Pérez-Conesa, José M. Martínez, Rafael R. Pappalardo, Enrique Sánchez Marcos
Format: Article
Language:English
Published: MDPI AG 2020-11-01
Series:Molecules
Subjects:
actinyls in water
EXAFS
MD simulations
force field development
FEFF
electron correlation
Online Access:https://www.mdpi.com/1420-3049/25/22/5250

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