• Patrick Bultinck

      Articles written in Journal of Chemical Sciences

    • Molecular quantum similarity using conceptual DFT descriptors

      Patrick Bultinck Ramon Carbó-Dorca

      More Details Abstract Fulltext PDF

      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.

  • Journal of Chemical Sciences | News

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