DFT Based Atomic Softness and Its Application in Site Selectivity

QSAR and Combinatorial Science

Volumn 22, Issue 8, 2003, Pages 843-851

  Singh, P P ^a   Pasha, F A ^b   Srivastava, H K ^a  

^a Dept of Chemistry M L K   (India)

^b BAREILLY COLLEGE   (India)

Author keywords

Eigen values; QSPR; Regioselectivity; Site selectivity; Softness

Indexed keywords

ATOMS; DENSITY FUNCTIONAL THEORY; MOLECULES; QUANTUM THEORY;

ACTIVE SITE; AM1 CALCULATIONS; ATOMIC SOFTNESS; COMPLEX MECHANISMS; DFT-BASED; EIGEN-VALUE; ITS APPLICATIONS; QSPR; SITE SELECTIVITY; SOFTNESS;

ELECTRON AFFINITY;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; MATHEMATICAL MODEL; PRIORITY JOURNAL; QUANTUM MECHANICS; RELIABILITY; STEREOCHEMISTRY;

EID: 0348049714     PISSN: 1611020X     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.200330828     Document Type: Article

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