Mathematical chemistry

Mathematical chemistry is the area of research engaged in the novel and nontrivial applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry.

Major areas of research in mathematical chemistry include chemical graph theory, which deals with topics such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; chemical aspects of group theory, which finds applications in stereochemistry and quantum chemistry; and topological aspects of chemistry.

The term was coined in 1970s, although the history of the approach may be traced back into 18th century. Some of the early periodical publications specializing in the field are MATCH Communications in Mathematical and in Computer Chemistry, first published in 1975, and the Journal of Mathematical Chemistry, first published in 1987.

The basic models for mathematical chemistry are molecular graph and topological index.