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Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić[2] (also Harry Wiener and others). In 1988, it was reported that several hundred researchers worked in this area producing about 500 articles annually. A number of monographs have been written in the area, including the two-volume comprehensive text by Trinajstic, Chemical Graph Theory, that summarized the field up to mid-1980s.[3]

The adherents of the theory maintain that the properties of a chemical graph (i.e., a graph-theoretical representation of a molecule) give valuable insights into the chemical phenomena. Others contend that graphs play only a fringe role in chemical research.[4] One variant of the theory is the representation of materials as infinite Euclidean graphs, particularly crystals by periodic graphs.

See alsoEdit


  1. ^ Danail Bonchev, D.H. Rouvray (eds.) (1991) "Chemical Graph Theory: Introduction and Fundamentals", ISBN 0-85626-454-7
  2. ^ Nenad Trinajstic – Pioneer of Chemical Graph Theory Archived 2009-07-18 at the Wayback Machine, by Milan Randić
  3. ^ A review of the book by Ivan Gutman, Oskar E. Polansky, "Mathematical Concepts in Organic Chemistry" in SIAM Review Vol. 30, No. 2 (1988), pp. 348-350
  4. ^ D.H. Rouvray, "Combinatorics in Chemistry", pp. 1955-1982, in: Ronald Graham, Martin Grötschel, László Lovász (Eds.) (1996) Handbook of Combinatorics, vol. II, ISBN 0-262-07169-X