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Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

 

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Opened Access Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
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Author: Merkling, Patrick J.
Ayala, Regla
Martínez Fernández, José Manuel
Pappalardo, Rafael R.
Sánchez Marcos, Enrique
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2003
Published in: Journal of Chemical Physics, 119 (13), 6647-6654.
Document type: Article
Abstract: X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion aqueous solution and from model structures. The MC simulation relies on a recently developed and tested polarizable potential ...
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Cite: Merkling, P.J., Ayala, R., Martínez Fernández, J.M., Pappalardo, R.R. y Sánchez Marcos, E. (2003). Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure. Journal of Chemical Physics, 119 (13), 6647-6654.
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URI: http://hdl.handle.net/11441/48021

DOI: 10.1063/1.1603719

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