Importance of Computational Chemistry

Open almost any chemistry journal, and you will probably encounter molecular modelling, where the theory of chemistry meets the reality of the laboratory experiment. To understand the real world behavior of molecules, one must construct realistic models. Although the basic equations for doing so were derived some eighty years ago, more recent remarkable advances in computers have allowed access to modelling and the necessary computer resources. However, there is still lingering uncertainty and lack of confidence among experimental chemists, both with respect to the computational results and with the layers of approximations that inevitably underpin the model.

It is relatively easy to purchase a chemistry computer application which can produce attractive pictures, but the challenge still remains as to how to understand the underlying numerical results which come from equations. Experimental chemists want to understand the results behind the equations and how modelling programs can achieve remarkable predictions for experiment.

Computational Chemistry is able to provide fundamental insights into the structures, properties, and reactivities of molecules. As a result, calculations have become indispensable in various fields of chemical research and development. It is important to understand how to apply Computational Chemistry to important areas of Chemistry and Biochemistry. Theory coupled to computation impacts our understanding of experimental results, and close collaboration between theoreticians and experimental chemists can be mutually beneficial.