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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0425-0435

    • Keywords

       

      Molecular quantum similarity; steroid; Fukui function; shape function

    • Abstract

       

      This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f(r) and local softness s+(r) and s(r). Correlations are investigated between similarity indices for each couple of descriptors used and compared to assess whether these different descriptors sample different information and to investigate what information is revealed by each descriptor.

    • Author Affiliations

       

      Patrick Bultinck1 Ramon Carbó-Dorca1 2

      1. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, Gent - B-9000, Belgium
      2. Institute of Computational Chemistry, University of Girona, Campus de Montilivi, Girona - 17005, Spain
    • Dates

       
  • Journal of Chemical Sciences | News

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