Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes

Journal of Chemical Physics

Volumn 125, Issue 11, 2006, Pages

  Won, Chang Y ^a   Joseph, Sony ^a   Aluru, N R ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; QUANTUM PARTIAL CHARGES; WATER DIFFUSION COEFFICIENT;

COMPUTATION THEORY; COMPUTER SIMULATION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; RESERVOIRS (WATER);

QUANTUM THEORY;

CARBON NANOTUBE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; HYDROGEN BOND; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

COMPUTER SIMULATION; ELECTROSTATICS; HYDROGEN BONDING; MODELS, MOLECULAR; NANOTUBES, CARBON; QUANTUM THEORY; SOLUTIONS; WATER;

EID: 33749018220     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2338305     Document Type: Article

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