Mathematical Chemistry

Mathematical chemistry is the area of research engaged in the novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modelling 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. See more