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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. The term
theoretical chemistry may be defined as the mathematical description of
chemistry. The term computational chemistry is usually used when a
mathematical method is sufficiently well developed that it can be
automated for implementation on a computer
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