Study of corrosion inhibition is a very active field of research. Several classes of organic compounds are widely used as corrosion inhibitors for metals in acid environments. Experimental means are useful to explain the inhibition mechanism but they are often expensive and time-consuming. Ongoing hardware and software advances have opened the door for powerful use of theoretical chemistry in corrosion inhibition research. Several quantum chemical methods and molecular modeling techniques have been performed to correlate the inhibition efficiency of the inhibitors with their molecular properties.