Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation

Journal of Computational Chemistry

Volumn 30, Issue 16, 2009, Pages 2777-2783

  Kritayakornupong, Chinapong ^a  

^a KING MONGKUT'S UNIVERSITY OF TECHNOLOGY THONBURI   (Thailand)

Author keywords

Aqueous solution; Hydration structure; Jahn Teller effects; Molecular dynamics simulation; QM MM simulation; Vanadium; Water exchange process

Indexed keywords

AQUEOUS SOLUTION; HYDRATION STRUCTURE; JAHN-TELLER EFFECTS; MOLECULAR DYNAMICS SIMULATION; QM/MM SIMULATION; WATER EXCHANGE PROCESS;

ANGULAR DISTRIBUTION; DISTRIBUTION FUNCTIONS; DYNAMICS; HYDRATES; HYDRATION; IONS; MOLECULAR DYNAMICS; VANADIUM; VANADIUM ALLOYS;

MOLECULAR MECHANICS;

ION; VANADIUM; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

IONS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLUTIONS; VANADIUM; WATER;

EID: 70350035630     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21278     Document Type: Article

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