Theoretical chemistry furnishes the theoretical tools necessary to rationalize chemical phenomena. In general, starting from the principles of physics and by means of proper mathematical tools, various fields of chemistry are rationalized, such as the chemical bond, spectroscopy and chemical reactions.

Computational chemistry develops algorithms and computational procedures able to simulate chemical systems, with the aim to calculate physical variables and forecast chemical properties. This field has grown very rapidly in recent years, thanks to the strong improvement of the computational power of computers.

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