A density functional theory study of the benzene-water complex

Journal of Physical Chemistry A

Volumn 112, Issue 38, 2008, Pages 9031-9036

  Li, Shen ^a   Cooper, Valentino R ^a   Thonhauser, T ^a,b   Puzder, Aaron ^a,c   Langreth, David C ^a  

^a RUTGERS UNIVERSITY   (United States)

^b Department of Materials Science and Engineering   (Finland)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; A-STABLE; DENSITY-FUNCTIONAL; GROUND-STATE STRUCTURES; INTER-MOLECULAR INTERACTIONS; INTERMOLECULAR POTENTIAL ENERGY; PSEUDO POTENTIALS; QUANTUM-CHEMICAL CALCULATIONS; REAL-SPACE; SADDLE POINTS; STRUCTURAL CHANGES; VAN DER WAALS; WATER MOLECULES;

ATOMIC PHYSICS; ATOMS; BENZENE; FLOW INTERACTIONS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

BENZENE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUALITY CONTROL; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

BENCHMARKING; BENZENE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 53949117970     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801693p     Document Type: Article

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