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

Pérez-Conesa, Sergio; Martínez, José M; Pappalardo, Rafael R; Marcos, Enrique Sánchez

Pérez-Conesa, Sergio; Martínez, José M; Pappalardo, Rafael R; Marcos, Enrique Sánchez.

Affiliation

Pérez-Conesa S; Departamento de Química Física, Universidad de Sevilla, 41012 Sevilla, Spain.
Martínez JM; Departamento de Química Física, Universidad de Sevilla, 41012 Sevilla, Spain.
Pappalardo RR; Departamento de Química Física, Universidad de Sevilla, 41012 Sevilla, Spain.
Marcos ES; Departamento de Química Física, Universidad de Sevilla, 41012 Sevilla, Spain.

Molecules ; 25(22)2020 Nov 11.

Article in En | MEDLINE | ID: mdl-33187172

Subject(s)

Neptunium/chemistry; Oxides/chemistry; Spectrophotometry/methods; Uranium Compounds/chemistry; Uranium/chemistry; Water/chemistry; Cations; Computer Simulation; Hydrogen-Ion Concentration; Ions; Molecular Dynamics Simulation; Molecular Structure; Protein Binding; Quantum Theory; Reproducibility of Results

Key words

EXAFS; FEFF; MD simulations; actinyls in water; electron correlation; force field development

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Oxides / Spectrophotometry / Water / Neptunium / Uranium / Uranium Compounds Type of study: Prognostic_studies Language: En Journal: Molecules Journal subject: BIOLOGIA Year: 2020 Type: Article Affiliation country: Spain

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