Computational chemistry has been successfully applied to the investigations of various physico-chemical properties of materials in order to have a clear understanding at the electronic, atomic, and molecular levels. However, it has ineffectively contributed to the practical design of new materials and the pragmatic demand from the different industries, viz., electronics, automobile, battery and fuel cells, etc., is still unanswered mainly due to the limitations of suitable computational methodology and theory. On the other hand, the current progress of the computer hardware together with the development of novel software, it is now possible to have investigations of realistic complex systems. Thus, by integrating our newly developed computational methodologies with advancement of computational techniques, we realized holistic simulations of industrially important materials and processes. We have applied our integrated computational chemistry programs to very many practically important areas of materials research. This approach will eventually lead to the industrial innovations by inspiring and promoting the design and development of new materials. In this review, we address some of the recent improvements and their applications of computational chemistry methodologies for the design and development of a variety of materials including catalysts, polymers, composite materials, and electrode materials for fuel cells as well as electrical, magnetic, optical and dielectric materials.