Use of DFT-Based Reactivity Descriptors for Rationalizing Radical Reactions: A Critical Analysis

Journal of Physical Chemistry A

Volumn 108, Issue 3, 2004, Pages 484-489

  Nguyen, Hue Minh Thi ^a   Peeters, Jozef ^a   Nguyen, Minh Tho ^a   Chandra, Asit K ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b NORTH EASTERN HILL UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; CARRIER CONCENTRATION; CHEMICAL BONDS; HARDNESS; HYDROGEN; IONIZATION OF SOLIDS; METHANE; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION; SUBSTRATES; ZEOLITES;

ELECTRON AFFINITY; IONIZATION ENERGY;

REACTION KINETICS;

EID: 0942277355     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036079m     Document Type: Article

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