ABSTRACT

With ever-changing needs for innovative materials and improved performance chemicals that exhibit unique functional properties, researchers and engineers have become increasingly involved in designing materials at the molecular level. The study of substances at the molecular level is not new, but using the knowledge about the interactions between atoms and molecules to design materials and chemicals with the desired functional properties is new. A computational chemistry approach leading to a rigorous systematic scientic approach toward the design and development of novel products seems to be the most logical option. In fact, with the high costs associated with experiments, computational chemistry denitely offers a relatively less expensive alternative for the purpose of design of materials. The popularity of using the computational approach to investigate structure-property relationships for both macroscopic and nanoscaled systems is reected by the increasing number of computational chemistry software vendors at various chemical engineering conferences worldwide.