In almost all the areas of modern science and technology, theoretical and computational techniques play an increasingly important role, particularly in material science, drug design, neo-energy and environmental science etc. The Laboratory was found in 2004. It engages in the non-experimental solutions of chemical problems by using the high-performance computers providing original fundamental studies for the innovation of the institute. As an important part of structural chemistry, theoretical and computational chemistry is one of the main research topics of the institute and has played its special role in the development of structural chemistry and high-tech novel materials in the institute.