Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Journal of Computational Chemistry

Volumn 32, Issue 5, 2011, Pages 886-892

  Moin, Syed Tarique ^a   Hofer, Thomas S ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

cage like structure; H bond acceptor; H bond donor; hydophilic; hydrophobic; QMCF MD

Indexed keywords

CAGE-LIKE STRUCTURES; H-BOND ACCEPTOR; H-BOND DONOR; HYDOPHILIC; HYDROPHOBIC; QMCF-MD;

ANGULAR DISTRIBUTION; DISTRIBUTION FUNCTIONS; DRUG PRODUCTS; DYNAMICS; FUNCTIONAL GROUPS; HYDROGEN; HYDROPHOBICITY; METHANOL; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY;

HYDROGEN BONDS;

METHANOL; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; QUANTUM THEORY;

HYDROGEN BONDING; METHANOL; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; WATER;

EID: 79951998365     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21670     Document Type: Article

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