Chemical graph theory is the

topology In mathematics, topology (from the Greek language, Greek words , and ) is concerned with the properties of a mathematical object, geometric object that are preserved under Continuous function, continuous Deformation theory, deformations, such ...

branch of

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. Mathematical chemistry has also sometimes been called co ...

which applies

graph theory In mathematics, graph theory is the study of ''graphs'', which are mathematical structures used to model pairwise relations between objects. A graph in this context is made up of '' vertices'' (also called ''nodes'' or ''points'') which are conne ...

mathematical modelling A mathematical model is a description of a system using mathematical concepts and language. The process of developing a mathematical model is termed mathematical modeling. Mathematical models are used in the natural sciences (such as physics, ...

of chemical phenomena. The pioneers of chemical graph theory are

Alexandru Balaban Alexandru T. Balaban (born April 2, 1931 in Timișoara) is a Romanian chemist who made significant contributions to the fields of organic chemistry, theoretical chemistry, mathematical chemistry, and chemical graph theory. Early life and educat ...

Ante Graovac Ante Graovac is a Croatian scientist (born July 15, 1945 in Split, died November 13, 2012 in Zagreb) known for his contribution to chemical graph theory. He was director of 26 successful annual meetings MATH/CHEM/COMP held in Dubrovnik.

Iván Gutman Iván Gutman (born in 1947) is a Serbian chemist and mathematician. Life and work Gutman was born in Sombor, Yugoslavia in a Bunjevac family. In 1970 he graduated chemistry from the University of Belgrade where he worked a short time as an assis ...

, Haruo Hosoya,

Milan Randić Milan Randić (born 1 October 1930) is a Croatian American scientist who is one of the leading experts in the field of computational chemistry. Birth and education Randić was born in the city of Belgrade, where his parents, originally from Kostr ...

and Nenad Trinajstić (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. The adherents of the theory maintain that the properties of a

chemical 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 corres ...

(i.e., a graph-theoretical representation of a

molecule A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bioch ...

) give valuable insights into the chemical phenomena. Others contend that graphs play only a fringe role in chemical research.D.H. Rouvray, "Combinatorics in Chemistry", pp. 1955-1982, in:

Ronald Graham Ronald Lewis Graham (October 31, 1935July 6, 2020) was an American mathematician credited by the American Mathematical Society as "one of the principal architects of the rapid development worldwide of discrete mathematics in recent years". He ...

Martin Grötschel Martin Grötschel (born 10 September 1948) is a German mathematician known for his research on combinatorial optimization, polyhedral combinatorics, and operations research. From 1991 to 2012 he was Vice President of the Zuse Institute Berlin ( ...

László Lovász László Lovász (; born March 9, 1948) is a Hungarian mathematician and professor emeritus at Eötvös Loránd University, best known for his work in combinatorics, for which he was awarded the 2021 Abel Prize jointly with Avi Wigderson. He wa ...

(Eds.) (1996) ''

Handbook of Combinatorics A handbook is a type of reference work, or other collection of instructions, that is intended to provide ready reference. The term originally applied to a small or portable book containing information useful for its owner, but the ''Oxford Engl ...

,'' vol. II, One variant of the theory is the representation of materials as infinite

Euclidean graph Geometric graph theory in the broader sense is a large and amorphous subfield of graph theory, concerned with graphs defined by geometric means. In a stricter sense, geometric graph theory studies combinatorial and geometric properties of geome ...

s, particularly crystals by periodic graphs.

References

Theoretical chemistry Mathematical chemistry Application-specific graphs {{theoretical-chem-stub

See also

References