Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl

Journal of Chemical Physics

Volumn 134, Issue 20, 2011, Pages

  Timko, Jeff ^a   De Castro, Alexandra ^a   Kuyucak, Serdar ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; FORCE FIELDS; HIGHLY SENSITIVE; HYDRATION NUMBER; HYDRATION WATER; ION PAIRS; POLARIZABLE FORCE FIELD; POTENTIAL OF MEAN FORCE; REACTION COORDINATES; TRANSITION STATE;

CALCULATIONS; DISSOCIATION; HYDRATION; IONS; MOLECULAR DYNAMICS; POLARIZATION; REACTION KINETICS;

CALCIUM;

CALCIUM; CHLORIDE; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

CALCIUM; CHLORIDES; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; WATER;

EID: 79958081595     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3595261     Document Type: Article

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