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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 1988, it was ...
Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. [2] Mathematical chemistry has also sometimes been called computer chemistry , but should not be confused with computational chemistry .
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
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.
His scientific interests are quantum chemistry, mathematical chemistry, chemoinformatics, history of chemistry and philosophy of natural science. 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 ...
A drawing of a graph with 6 vertices and 7 edges.. In mathematics and computer science, graph theory is the study of graphs, which are mathematical structures used to model pairwise relations between objects.
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 chemical graph theory, the Wiener index (also Wiener number) introduced by Harry Wiener, is a topological index of a molecule, defined as the sum of the lengths of the shortest paths between all pairs of vertices in the chemical graph representing the non-hydrogen atoms in the molecule.