Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

Journal of Physical Chemistry B

Volumn 116, Issue 22, 2012, Pages 6465-6475

  Spezia, Riccardo ^a   Beuchat, Cesar ^b   Vuilleumier, Rodolphe ^c   D'Angelo, Paola ^d   Gagliardi, Laura ^e  

^a Centre National de la Recherche Scientifique   (France)

^b UNIVERSITY OF GENEVA   (Switzerland)

^c ECOLE NORMALE SUPÉRIEURE   (France)

^d SAPIENZA UNIVERSITY OF ROME   (Italy)

^e University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; MOLECULAR DYNAMICS; X RAY ABSORPTION SPECTROSCOPY;

AB INITIO; CLASSICAL MOLECULAR DYNAMICS; COORDINATION NUMBER; COUNTERIONS; EXPERIMENTAL DATA; EXTENDED X-RAY ABSORPTION FINE STRUCTURES; HIGH CONCENTRATION; HIGH ENERGY X RAY; HYDRATION SHELL; HYDRATION STRUCTURE; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE POTENTIAL; PURE WATER; SALT CONCENTRATION; SALT SOLUTION; SEMI-EMPIRICAL; SOLVATION SHELL; WATER MOLECULE; WATER SOLUTIONS;

HYDRATION;

EID: 84861849952     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp210350b     Document Type: Article

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