Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1]
The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván 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 Trinajstić, 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.
^Danail Bonchev, D.H. Rouvray (eds.) (1991) "Chemical Graph Theory: Introduction and Fundamentals", ISBN 0-85626-454-7
^Nenad Trinajstić – Pioneer of Chemical Graph Theory Archived 2009-07-18 at the Wayback Machine, by Milan Randić
^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
^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
and 24 Related for: Chemical graph theory information
chemicalgraphtheory and in mathematical chemistry, a molecular graph or chemicalgraph is a representation of the structural formula of a chemical compound...
mathematics, graphtheory is the study of graphs, which are mathematical structures used to model pairwise relations between objects. A graph in this context...
chemistry. Major areas of research in mathematical chemistry include chemicalgraphtheory, which deals with topology such as the mathematical study of isomerism...
In mathematics, spectral graphtheory is the study of the properties of a graph in relationship to the characteristic polynomial, eigenvalues, and eigenvectors...
parallel or distributed systems. They have also been applied in chemicalgraphtheory. The Fibonacci cube may be defined in terms of Fibonacci codes and...
Geometric graphtheory in the broader sense is a large and amorphous subfield of graphtheory, concerned with graphs defined by geometric means. In a stricter...
In graphtheory, a graph property or graph invariant is a property of graphs that depends only on the abstract structure, not on graph representations...
In chemicalgraphtheory, the Wiener index (also Wiener number) introduced by Harry Wiener, is a topological index of a molecule, defined as the sum of...
orbital theory — Valence bond theory — Transition state theory — RRKM theory — Chemicalgraphtheory — Flory–Huggins solution theory — Marcus theory — Lewis...
In graphtheory, an isomorphism of graphs G and H is a bijection between the vertex sets of G and H f : V ( G ) → V ( H ) {\displaystyle f\colon V(G)\to...
organic chemistry, theoretical chemistry, mathematical chemistry, and chemicalgraphtheory. Balaban was born in Timișoara, in the western part of Romania....
In graphtheory, a branch of mathematics, graph canonization is the problem of finding a canonical form of a given graph G. A canonical form is a labeled...
science—for example in the areas of topology, chemicalgraphtheory, information retrieval and data mining in the chemical space.[page needed][page needed][page needed]...
computer science: Can the graph isomorphism problem be solved in polynomial time? (more unsolved problems in computer science) The graph isomorphism problem...
In graphtheory, a caterpillar or caterpillar tree is a tree in which all the vertices are within distance 1 of a central path. Caterpillars were first...
of graphtheory, the odd graphs are a family of symmetric graphs defined from certain set systems. They include and generalize the Petersen graph. The...
In graphtheory, a partial cube is a graph that is an isometric subgraph of a hypercube. In other words, a partial cube can be identified with a subgraph...
In graphtheory, a cactus (sometimes called a cactus tree) is a connected graph in which any two simple cycles have at most one vertex in common. Equivalently...
In the mathematical field of graphtheory, an automorphism of a graph is a form of symmetry in which the graph is mapped onto itself while preserving...
publications both in early studies of structural rigidity and in chemicalgraphtheory, where Julius Thomsen proposed it in 1886 for the then-uncertain...