Major areas of research in mathematical chemistry include chemical graph theory, which deals with topology such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of group theory, which finds applications in stereochemistry and quantum chemistry.
Georg Helm published a treatise titled "The Principles of Mathematical Chemistry: The Energetics of Chemical Phenomena" in 1894.
In 1986 a series of annual conferences MATH/CHEM/COMP taking place in Dubrovnik was initiated by the late Ante Graovac.
The basic models for mathematical chemistry are molecular graph and topological index.
In 2005 the International Academy of Mathematical Chemistry (IAMC) was founded in Dubrovnik (Croatia) by Milan Randić.