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Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. The pioneers of the chemical graph theory are Alexandru Balaban, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić. 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.

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

See also

• Molecule mining

References

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, 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

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