DFT studies of the phenol adsorption on boron nitride sheets

Journal of Molecular Modeling

Volumn 18, Issue 1, 2012, Pages 137-144

  Galicia Hernández, Jose Mario ^a   Cocoletzi, Gregorio Hernández ^a   Anota, Ernesto Chigo ^a  

^a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA   (Mexico)

Author keywords

Boron nitride; DFT theory; Lattice defects; Phenol

Indexed keywords

BORON NITRIDE NANOTUBE; GRAPHENE; PHENOL;

ADSORPTION; ARTICLE; CALCULATION; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ELASTICITY; ENERGY; IONIC STRENGTH; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULAR STABILITY; PRIORITY JOURNAL; VIBRATION;

ADSORPTION; BORON COMPOUNDS; ELECTRONS; MODELS, CHEMICAL; PHENOL;

EID: 84856250141     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1046-z     Document Type: Article

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