Interionic hydration structures of NaCl in aqueous solution: A combined study of quantum mechanical cluster calculations and QM/EFP-MD simulations

Journal of Physical Chemistry B

Volumn 117, Issue 1, 2013, Pages 289-295

  Ghosh, Manik K ^a   Re, Suyong ^b   Feig, Michael ^c   Sugita, Yuji ^b   Choi, Cheol Ho ^a  

^a Kyungpook National University   (South Korea)

^b RIKEN   (Japan)

^c Michigan State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATION REACTIONS; BOND LENGTH; MOLECULAR DYNAMICS; QUANTUM THEORY; SEPARATION; SODIUM CHLORIDE; SOLUTIONS;

ASSOCIATION PROCESS; CONTACT ION PAIRS; FULL-BRIDGE; HALF-BRIDGE; HYDRATION STRUCTURE; INTERIONIC DISTANCE; INTERIONIC STRUCTURES; ION PAIRS; QUANTUM MECHANICAL; QUANTUM MECHANICAL CLUSTERS; QUANTUM-MECHANICAL CALCULATION; RATE DETERMINING STEP; SOLVENT REORGANIZATION; STRONG CORRELATION;

HYDRATION;

EID: 84872330020     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp308731z     Document Type: Article

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