Quantum Chemistry As a Tool for Materials Development

Abstract

In the past, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. The rapid advancements in quantum theory, computer science, and computational power brought about tremendous developments in materials research. Nowadays quantum chemistry, or more generally computational chemistry, can be used as a tool for developments of new materials through a synergic, computational and experimental, work. In this presentation we will give an overview of how a combination of efficient quantum mechanic calculations and experimental data can lead to new materials development through catalyst rational design. In the first part, we will focus our attention on polymeric materials by Ziegler-Natta catalysis, and production of new materials through organometallic metathesis. Then, application quantum chemistry to the study of solar cell systems will be discussed.