Mathematical chemistry^[1] is the area of research engaged in novel applications ofmathematics tochemistry; it concerns itself principally with themathematical modeling of chemical phenomena.^[2] Mathematical chemistry has also sometimes been calledcomputer chemistry, but should not be confused withcomputational chemistry.

Major areas of research in mathematical chemistry includechemical graph theory, which deals withtopology such as the mathematical study ofisomerism and the development oftopological descriptors or indices which find application inquantitative structure-property relationships; and chemical aspects ofgroup theory, which finds applications instereochemistry andquantum chemistry. Another important area is molecular knot theory andcircuit topology that describe the topology of folded linear molecules such as proteins and nucleic acids.

The history of the approach may be traced back to the 19th century.Georg Helm published a treatise titled "The Principles of Mathematical Chemistry: The Energetics of Chemical Phenomena" in 1894.^[3] Some of the more contemporary 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. In 1986 a series of annual conferences MATH/CHEM/COMP taking place inDubrovnik was initiated by the lateAnte Graovac.

The basicmodels for mathematical chemistry aremolecular graph andtopological index.

In 2005 theInternational Academy of Mathematical Chemistry (IAMC) was founded in Dubrovnik (Croatia) byMilan Randić. The Academy has 82 members (2009) from all over the world, including six scientists awarded with a Nobel Prize.

• Chemical reaction network theory – Area of applied mathematics
• Cheminformatics – Computational chemistry
• Combinatorial chemistry – Compound library-based chemical synthesis method
• Molecular descriptor
• Molecular modelling – Discovering chemical properties by physical simulations
• List of quantum chemistry and solid state physics software
• List of software for molecular mechanics modeling
• Random graph theory of gelation – Mathematical theory for sol–gel processes

• Molecular Descriptors for Chemoinformatics, by R. Todeschini and V. Consonni, Wiley-VCH, Weinheim, 2009.
• Mathematical Chemistry Series, by D. Bonchev, D. H. Rouvray (Eds.), Gordon and Breach Science Publisher, Amsterdam, 2000.
• Chemical Graph Theory, by N. Trinajstic, CRC Press, Boca Raton, 1992.
• Mathematical Concepts in Organic Chemistry, by I. Gutman, O. E. Polansky, Springer-Verlag, Berlin, 1986.
• Chemical Applications of Topology and Graph Theory, ed. by R. B. King, Elsevier, 1983.
• "Topological approach to the chemistry of conjugated molecules", by A. Graovac, I. Gutman, and N. Trinajstic,Lecture Notes in Chemistry, no.4, Springer-Verlag, Berlin, 1977.

• N. Trinajstić, I. Gutman, Mathematical Chemistry, Croatica Chemica Acta, 75(2002), pp. 329–356.
• A. T. Balaban, Reflections about Mathematical Chemistry, Foundations of Chemistry, 7(2005), pp. 289–306.
• G. Restrepo, J. L. Villaveces, Mathematical Thinking in Chemistry, HYLE, 18(2012), pp. 3–22.
• Advances in Mathematical Chemistry and Applications. Volume 2. Basak S. C., Restrepo G., Villaveces J. L. (Bentham Science eBooks, 2015)

• Journal of Mathematical Chemistry
• MATCH Communications in Mathematical and in Computer Chemistry
• International Academy of Mathematical Chemistry

• Mathematical chemistry
• Chemistry
• Theoretical chemistry
• Application-specific graphs
• Cheminformatics

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