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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 chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić [2] (also Harry Wiener and others).
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 correspond to the atoms of the compound and edges correspond to chemical bonds.
In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index, also known as a connectivity index, is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. [1]
In mathematics and computer science, graph theory is the study of graphs, ... Chemical graph theory uses the molecular graph as a means to model molecules. Graphs and ...
He is considered as one of pioneers of chemical graph theory. The first book about this interdisciplinary field was edited by Balaban and appeared in 1976: Chemical Applications of Graph Theory. One area in which cubic (or trivalent) graphs play a dominant role is the enumeration of [n]annulene valence isomers (CH) n where n is an even number.
Major areas of research in mathematical chemistry include chemical graph theory, which deals with topology such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of group theory, which finds applications ...
He wrote the first monograph on chemical graph theory [3] and introduced several molecular descriptors such as 3-dimensional Wiener index [4] and Zagreb indices (with Ivan Gutman), [5] which are among the more studied topological indices. Independently of Jun-ichi Aihara, he introduced topological resonance energy as a reliable theory of ...
Isometric embeddings of graphs into hypercubes have an important application in chemical graph theory. A benzenoid graph is a graph consisting of all vertices and edges lying on and in the interior of a cycle in a hexagonal lattice. Such graphs are the molecular graphs of the benzenoid hydrocarbons, a large class of organic molecules. Every ...