An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water

Journal of Physical Chemistry B

Volumn 114, Issue 40, 2010, Pages 12866-12874

  Ayala, Regla ^a   Spezia, Riccardo ^b   Vuilleumier, Rodolphe ^c   Martínez, José Manuel ^d   Pappalardo, Rafael R ^d   Sánchez Marcos, Enrique ^d  

^a INSTITUTO DE CIENCIA DE MATERIALES DE SEVILLA   (Spain)

^b UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^c ECOLE NORMALE SUPÉRIEURE   (France)

^d UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DEHYDRATION; DEWATERING; MOLECULAR DYNAMICS; SOLUTIONS;

AB INITIO MOLECULAR DYNAMICS; AQUEOUS SOLUTIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COORDINATION NUMBER; COORDINATION SHELLS; DYNAMICAL PROPERTIES; HYDROLYSIS DEGREE; MD SIMULATION; POWER-SPECTRA; PSEUDOPOTENTIALS; STRUCTURE AND ENERGETICS; TIME EVOLUTIONS;

HYDROLYSIS;

EID: 77957851129     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1010956     Document Type: Article

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