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A mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular design

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Summary

A mathematical model of the logical structure of chemistry is suggested. The model is based on the phenomenon of convertibility between chemical species which is expressed by the so-called convertibility function Γ. In the center of the model there is the potential energy (hyper)surface, PES. A heuristic modification of the general convertibility function is presented. Several algorithms have been developed for an analysis of PES which is described by paths, and for heuristic obtaining of PES paths. The notion ofK-barrier of conformational PES is introduced as well as an algorithm for its computation.

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Authors and Affiliations

  1. Department of Organic Chemistry, Faculty of Science, Masaryk University, 611 37 Brno, Czechoslovakia

    Jaroslav Koča

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  1. Jaroslav Koča
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Koča, J. A mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular design. Theoret. Chim. Acta 80, 29–50 (1991). https://doi.org/10.1007/BF01114750

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  • DOI: https://doi.org/10.1007/BF01114750

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