Stability and instability of the isoelectronic UO22+ and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics

Journal of Physical Chemistry B

Volumn 115, Issue 13, 2011, Pages 3560-3570

  Spezia, Riccardo ^a   Siboulet, Bertrand ^b   Abadie, Sacha ^a,c   Vuilleumier, Rodolphe ^c   Vitorge, Pierre ^a,b  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^b DIF   (France)

^c ECOLE NORMALE SUPÉRIEURE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ISOMERS; MOLECULAR DYNAMICS; OXYGEN; SOLUTIONS; URANIUM; URANIUM ALLOYS;

AQUEOUS SOLUTIONS; CHEMICAL BEHAVIOR; H-BOND NETWORK; HYDROXYL GROUPS; LIQUID WATER; MOLECULAR DYNAMIC SIMULATIONS; MONOCATIONS; O-H BOND; OXYGEN ATOM; STABILITY AND INSTABILITY;

HYDROGEN BONDS;

EID: 79953268231     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp111726b     Document Type: Article

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