Chemical graph theory

Chemical graph theory

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, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić.[2] 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 gives valuable insights into the chemical phenomena. The opponents 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 also

References

  1. ^ Danail Bonchev, D.H. Rouvray (eds.) (1991) "Chemical Graph Theory: Introduction and Fundamentals", ISBN 0856264547
  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 026207169X

Wikimedia Foundation. 2010.

Игры ⚽ Нужно решить контрольную?

Look at other dictionaries:

  • Matching (graph theory) — In the mathematical discipline of graph theory, a matching or independent edge set in a graph is a set of edges without common vertices. It may also be an entire graph consisting of edges without common vertices. Covering packing dualities… …   Wikipedia

  • graph theory — Math. the branch of mathematics dealing with linear graphs. [1965 70] * * * Mathematical theory of networks. A graph consists of nodes (also called points or vertices) and edges (lines) connecting certain pairs of nodes. An edge that connects a… …   Universalium

  • Graph theory — In mathematics and computer science, graph theory is the study of graphs : mathematical structures used to model pairwise relations between objects from a certain collection. A graph in this context refers to a collection of vertices or nodes and …   Wikipedia

  • Clique (graph theory) — A graph with 23 1 vertex cliques (its vertices), 42 2 vertex cliques (its edges), 19 3 vertex cliques (the light blue triangles), and 2 4 vertex cliques (dark blue). Six of the edges and 11 of the triangles form maximal cliques. The two dark blue …   Wikipedia

  • chemical bonding — ▪ chemistry Introduction       any of the interactions that account for the association of atoms into molecules, ions, crystals, and other stable species that make up the familiar substances of the everyday world. When atoms approach one another …   Universalium

  • Graph isomorphism — In graph theory, an isomorphism of graphs G and H is a bijection between the vertex sets of G and H such that any two vertices u and v of G are adjacent in G if and only if ƒ(u) and ƒ(v) are adjacent in H. This kind of bijection is commonly… …   Wikipedia

  • Chemical database — A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data. Contents 1 Types of chemical databases… …   Wikipedia

  • Molecular graph — In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices… …   Wikipedia

  • Odd graph — The Petersen graph as an odd graph O3 Vertices Edges …   Wikipedia

  • Chemical potential — Chemical potential, symbolized by μ, is a measure first described by the American engineer, chemist and mathematical physicist Josiah Willard Gibbs. It is the potential that a substance has to produce in order to alter a system.[1] In broadest… …   Wikipedia

Share the article and excerpts

Direct link
… Do a right-click on the link above
and select “Copy Link”