Computational Catalysis

The field of computational catalysis has survived in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst uniquely from the computer. While this goal has not been reached yet, the 21^st Century has already seen key progressions in capturing the multiple composite phenomena that are critical to catalyst behavior under reaction situations.

Computational chemistry is a part of chemistry that employs computer simulation to support in solving chemical problems. It uses techniques of theoretical chemistry, incorporated into effective computer programs, to calculate the structures and attributes of molecules and solids.