• Soma Duley

      Articles written in Journal of Chemical Sciences

    • Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment

      Soma Duley Jean-Louis Vigneresse Pratim Kumar Chattaraj

      More Details Abstract Fulltext PDF

      The chemical reactivity descriptors, such as electronegativity, hardness and electrophilicity of major oxides computed from density functional theory are reported in this paper. These parameters are plotted within a fitness landscape diagram, showing that the principles of minimum electrophilicity (MEP) and maximum hardness (MHP) act as guides towards the region of higher stability. The diagrams indicate the trends and the parameters that control the evolution of natural rocks. Application of the principle S-bearing copper compounds shows the possible and preferred combinations of elements, that give rise to compounds observed during ore formation.

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