Chemical graph theory
Encyclopedia
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.
Topology (chemistry)
In chemistry, topology provides a convenient way of describing and predicting the molecular structure within the constraints of three-dimensional space. Given the determinants of chemical bonding and the chemical properties of the atoms, topology provides a model for explaining how the atoms...
branch of mathematical chemistry
Mathematical chemistry
Mathematical chemistry is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena...
which applies graph theory
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 a collection of edges that connect pairs of...
to mathematical modelling of chemical phenomena.
The pioneers of the chemical graph theory are Alexandru Balaban
Alexandru Balaban
Alexandru Balaban is a romanian chemist known for contribution to chemical graph theory. He is President of the International Academy of Mathematical Chemistry.-Writings:...
, Ivan Gutman, Haruo Hosoya
Haruo Hosoya
is a Japanese chemist, emeritus professor of the Ochanomizu University, Tokyo, Japan, the namesake of the Hosoya index used in computational chemistry....
, Milan Randić
Milan Randić
Milan Randić is a Croatian American scientist who is one of the leading experts in the field of computational chemistry.-Birth and education:...
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
Molecule
A molecule is an electrically neutral group of at least two atoms held together by covalent chemical bonds. Molecules are distinguished from ions by their electrical charge...
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.