Exploring adsorption of water and ions on carbon surfaces using a polarizable force field

Journal of Physical Chemistry Letters

Volumn 4, Issue 3, 2013, Pages 468-474

  Schyman, Patric ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

acene; arene; buckyball; carbon nanotube; fullerene; graphene; polarization

Indexed keywords

AB INITIO THEORY; ACENE; ADSORPTION OF WATER; ARENE; BUCKYBALL; CARBON SURFACE; CHLORIDE IONS; COMPUTATIONALLY EFFICIENT; CONDENSED PHASE; CORONENE; DENSITY FUNCTIONAL THEORIES (DFT); DIVERSE APPLICATIONS; FORCE FIELDS; FULLERENE SURFACES; INTERACTION ENERGIES; POLARIZABLE FORCE FIELD; POTASSIUM IONS; QUANTUM MECHANICAL METHOD; WATER MODELS;

ADSORPTION; BENZENE; CARBON NANOTUBES; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; FULLERENES; GRAPHENE; IONS; MOLECULAR ELECTRONICS; POLARIZATION; QUANTUM THEORY;

C (PROGRAMMING LANGUAGE);

EID: 84873432962     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz302085c     Document Type: Article

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