Mathematical chemistry

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Mathematical chemistry[1] is the area of research engaged in
novel applications of mathematics to chemistry;
it concerns itself principally with the mathematical modeling of chemical phenomena.[2]

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 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.

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Mathematical Chemistry is the way to introduce mathematics in the world of chemistry.

When we think to develop a drug molecule with higher activity and lower adverse effect,
we depend upon chemical graph theory, and
when we want to understand the nature of CNS-acting drug
we must understand artificial neural network of brain, density functional theorem
helps to understand electronic nature of a molecule and the classical fluid theory,
electronic wave function by Schrodinger equation.

https://www.amazon.com/Mathematical-.../dp/3330652144