Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations

Journal of Chemical Physics

Volumn 137, Issue 7, 2012, Pages

  Leung, Kevin ^a   Nenoff, Tina M ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; AQUEOUS MEDIA; EXTENDED X-RAY ABSORPTION FINE STRUCTURES; HYDRATION NUMBER; HYDRATION STRUCTURE; INNER SHELL; INTERPRETATION OF EXPERIMENTS; NEAR EDGE STRUCTURE; PAIR CORRELATION FUNCTIONS; SATELLITE PEAKS; WATER MOLECULE; X-RAY ADSORPTION;

ADSORPTION; EQUILIBRIUM CONSTANTS; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; HYDROLYSIS; MOLECULAR DYNAMICS; MOLECULES; PH EFFECTS; REDOX REACTIONS; URANIUM;

HYDRATION;

EID: 84865471034     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4742754     Document Type: Article

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