In pursuit of negative Fukui functions: Molecules with very small band gaps

Journal of Molecular Modeling

Volumn 20, Issue 3, 2014, Pages

  Echegaray, Eleonora ^a,b   Rabi, Sandra ^a   Cárdenas, Carlos ^a,c,d   Zadeh, Farnaz Heidar ^a   Rabi, Nataly ^a   Lee, Sungmin ^a   Anderson, James S M ^a   Toro Labbe, Alejandro ^b   Ayers, Paul W ^a  

^a MCMASTER UNIVERSITY   (Canada)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

^c UNIVERSITY OF CHILE   (Chile)

^d CENTER FOR THE DEVELOPMENT OF NANOSCIENCE AND NANOTECHNOLOGY CEDENNA   (Chile)

Author keywords

Conceptual density functional theory; Negative Fukui function; Redox induced electron transfer; Small band gap

Indexed keywords

METAL; NICKEL; ORGANIC COMPOUND;

ARTICLE; ATOM; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MOLECULAR ELECTRONICS; MOLECULE; NEGATIVE FUKUI FUNCTION; OXIDATION REDUCTION REACTION; PRIORITY JOURNAL; ALGORITHM; CHEMICAL MODEL; CHEMISTRY;

ALGORITHMS; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANIC CHEMICALS; OXIDATION-REDUCTION;

EID: 84894229337     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2162-3     Document Type: Article

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