The dual descriptor to measure local reactivity on Buckminster fullerenes: An analysis within the framework of conceptual DFT

Journal of Molecular Modeling

Volumn 16, Issue 12, 2010, Pages 1825-1832

  Martínez, Jorge Ignacio ^a   Moncada, José Luis ^a   Larenas, José Miguel ^a  

^a DEPARTAMENTO DE FÍSICA   (Chile)

Author keywords

Buckminster fullerene; Conceptual DFT; Dual descriptor; Fukui functions; Local reactivity descriptors

Indexed keywords

FULLERENE; FULLERENE DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; COVALENT BOND; DENSITY FUNCTIONAL THEORY; PRIORITY JOURNAL; REACTION ANALYSIS; SYNTHESIS; TECHNIQUE;

ALGORITHMS; COMPUTER SIMULATION; FULLERENES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NANOTECHNOLOGY; STATIC ELECTRICITY;

EID: 79951769957     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0638-3     Document Type: Article

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