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

The search for truth is more precious than its possession (Albert Einstein)


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