The role of second shell quantum effects on the preferential solvation of Li+ in aqueous ammonia: An extended ab initio QM/MM MD simulation with enlarged QM region

Chemical Physics Letters

Volumn 466, Issue 1-3, 2008, Pages 61-64

  Tongraar, Anan ^a   Rode, Bernd Michael ^b  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; MOLECULAR MECHANICS; QUANTUM ELECTRONICS; QUANTUM THEORY; SHELLS (STRUCTURES); SOLVATION;

AB INITIO; AQUEOUS AMMONIAS; CLEAR WATERS; PREFERENTIAL SOLVATIONS; QM REGIONS; QM/MM MD SIMULATIONS; QM/MM SIMULATIONS; QUANTUM CHEMICAL TREATMENTS; QUANTUM EFFECTS; SOLVATION SHELLS;

LITHIUM;

EID: 55649086653     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.048     Document Type: Article

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