Molecular mechanism of hydrogen release reactions: Topological analysis using the electron localization function

Journal of Molecular Structure: THEOCHEM

Volumn 811, Issue 1-3, 2007, Pages 77-89

  Gopakumar, G ^a   Nguyen, Vinh Son ^a,b   Nguyen, Minh Tho ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b VIETNAM NATIONAL UNIVERSITY   (Viet Nam)

Author keywords

Atoms in molecules; BH3 catalyst; Density functional theory; Electron localization function; Electron reorganization; Electronic structure; ELF; Hydrogen generation; Mechanism; Molecular graph; Topology of electron density

Indexed keywords

EID: 34248144976     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.01.028     Document Type: Article

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