First principles studies of the graphene-phenol interactions

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3857-3866

  Galicia Hernández, José M ^a   Anota, Ernesto Chigo ^a   Romero De La Cruz, María T ^b   Melchor, Minerva González ^a   Cocoletzi, Gregorio Hernández ^a  

^a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA   (Mexico)

^b UNIVERSIDAD AUTÓNOMA DE COAHUILA   (Mexico)

Author keywords

Density functional theory; First principles calculations; Graphene; Phenol

Indexed keywords

ALUMINUM; GRAPHENE; OXYGEN; PHENOL;

ADSORPTION; ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULAR INTERACTION; PRIORITY JOURNAL;

ALUMINUM; COMPUTER SIMULATION; GRAPHITE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHENOL; QUANTUM THEORY; THERMODYNAMICS;

EID: 84864707343     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1382-7     Document Type: Article

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