computational chemistry

Computational chemistry is a branch of chemistry that uses computers to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
See more at Wikipedia.org...

A branch of chemistry concerned with the prediction or simulation of chemical properties, structures, or processes using numerical techniques.