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The modeling of chemical phenomena using topological indices
Author(s) -
Rouvray Dennis H.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080427
Subject(s) - topological index , topology (electrical circuits) , graph , class (philosophy) , range (aeronautics) , manifold (fluid mechanics) , computer science , mathematics , statistical physics , theoretical computer science , physics , artificial intelligence , materials science , combinatorics , engineering , mechanical engineering , composite material
A class of graph invariants known today as topological indices are being increasingly realized by chemists and others to be powerful tools in the description of chemical phenomena. Topological indices generally characterize both the size and shape of chemical species; in recent years a number of such indices have been put forward that sensitively reflect the amount of branching present in molecules. Chemists are thus able to model accurately the chemical behavior of an extensive range of chemical substances in all three thermodynamic states. In discussing the manifold applications of topological indices to the description of physicochemical properties, we present a survey of the progress to date in this area and point out some of the advantages and drawbacks of using topological indices.