Microscopic hydration mechanism in the ammonia dissolution process: Importance of the solute QM polarization

Chemical Physics Letters

Volumn 485, Issue 1-3, 2010, Pages 119-123

  Takenaka, Norio ^a   Koyano, Yoshiyuki ^a   Nagaoka, Masataka ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; DISSOLUTION PROCESS; EXPERIMENTAL VALUES; HYBRID QM/MM; HYDRATION FREE ENERGIES; HYDRATION PROCESS; LIQUID PHASE; LIQUID-VAPOR INTERFACE; MO METHOD; OPTIMUM STRATEGY; POINT DIPOLE MODELS; SEMI-EMPIRICAL;

COST REDUCTION; DISSOLUTION; FREE ENERGY; LIQUIDS; PHASE INTERFACES; POLARIZATION; VAPORS;

HYDRATION;

EID: 73149096066     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.12.056     Document Type: Article

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