Interactions in large, polyaromatic hydrocarbon dimers: Application of density functional theory with dispersion corrections

Journal of Physical Chemistry A

Volumn 112, Issue 43, 2008, Pages 10968-10976

  Mackie, Iain D ^a   DiLabio, Gino A ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; BINDING SITES; CARBON NANOTUBES; CESIUM; CRYSTAL ATOMIC STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIMERS; DISPERSION (WAVES); FLOW INTERACTIONS; HYDROCARBONS; MONOMERS; NUCLEAR ENERGY; OLIGOMERS; ORGANIC COMPOUNDS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SOFTWARE PACKAGES;

CARBON ATOMS; COMPUTATIONAL CHEMISTRIES; CORONENE; DFT METHODS; DISPERSION CORRECTIONS; EFFECTIVE CORE POTENTIALS; GRAPHENE; HEXABENZOCORONENE; IN LINES; PARALLEL STRUCTURES; POLYAROMATIC HYDROCARBONS; PROGRAM PACKAGES; SOFTWARE MODIFICATIONS; SYMMETRIC STRUCTURES; SYNTHESIZABLE MODELS;

BINDING ENERGY;

POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; QUANTUM THEORY;

COMPUTER SIMULATION; DIMERIZATION; MODELS, CHEMICAL; MOLECULAR STRUCTURE; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTUM THEORY;

EID: 55949104039     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp806162t     Document Type: Article

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