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Mathematical chemistry is the area of research engaged in novel applications of
mathematics Mathematics is an area of knowledge that includes the topics of numbers, formulas and related structures, shapes and the spaces in which they are contained, and quantities and their changes. These topics are represented in modern mathematics ...
to
chemistry Chemistry is the scientific study of the properties and behavior of matter. It is a natural science that covers the elements that make up matter to the compounds made of atoms, molecules and ions: their composition, structure, proper ...
; 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 Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of mo ...
. Major areas of research in mathematical chemistry include
chemical graph theory Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hoso ...
, which deals with
topology In mathematics, topology (from the Greek words , and ) is concerned with the properties of a geometric object that are preserved under continuous deformations, such as stretching, twisting, crumpling, and bending; that is, without closing ...
such as the mathematical study of
isomerism In chemistry, isomers are molecules or polyatomic ions with identical molecular formulae – that is, same number of atoms of each element – but distinct arrangements of atoms in space. Isomerism is existence or possibility of isomers. Is ...
and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of
group theory In abstract algebra, group theory studies the algebraic structures known as groups. The concept of a group is central to abstract algebra: other well-known algebraic structures, such as rings, fields, and vector spaces, can all be seen ...
, which finds applications in
stereochemistry Stereochemistry, a subdiscipline of chemistry, involves the study of the relative spatial arrangement of atoms that form the structure of molecules and their manipulation. The study of stereochemistry focuses on the relationships between stereoi ...
and
quantum chemistry Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...
. Another important area is molecular knot theory and circuit 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.Helm, Georg. The Principles of Mathematical Chemistry: The Energetics of Chemical Phenomena. translated by J. Livingston R. Morgan. New York: John Wiley & Sons, 1897

/ref> 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 in
Dubrovnik Dubrovnik (), historically known as Ragusa (; see notes on naming), is a city on the Adriatic Sea in the region of Dalmatia, in the southeastern semi-exclave of Croatia. It is one of the most prominent tourist destinations in the Mediterranea ...
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. The Academy has 82 members (2009) from all over the world, including six scientists awarded with a Nobel Prize.


See also

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Bibliography

* 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.


Notes


References

* 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)


External links


Journal of Mathematical Chemistry

MATCH Communications in Mathematical and in Computer Chemistry

International Academy of Mathematical Chemistry
{{Branches of chemistry Chemistry Theoretical chemistry Application-specific graphs Cheminformatics