Molecular quantum similarity measures from Fermi hole densities: Modeling Hammett sigma constants

Journal of Chemical Information and Modeling

Volumn 46, Issue 3, 2006, Pages 1388-1393

  Gironés, Xavier ^a,c   Ponec, Robert ^b  

^a UNIVERSITY OF GIRONA   (Spain)

^b INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^c ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACIDS; FERMI LEVEL; HOLE TRAPS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION;

FERMI HOLES; HAMMETT SIGMA CONSTANTS; HAMMETT SUBSTITUENT CONSTANTS; QUANTUM SELF-SIMILARITY MEASURES (MQS-SM);

QUANTUM THEORY;

ARTICLE; QUANTUM THEORY; THEORETICAL MODEL;

MODELS, THEORETICAL; QUANTUM THEORY;

EID: 33745400947     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050061m     Document Type: Article

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