Integrated computational chemistry system for the design of heterogeneous catalysts and nanostructured materials

The valuable catalytic and adsorptive properties of heterogeneous catalysts and the challenging area of nanostructure materials provide ample reason for establishing a firm theoretical understanding of their structure and behaviour. Computer simulation studies can contribute significantly in achieving an understanding of structure property relationships by the synthesis of current understanding and data, and by their capacity in revealing critical conceptual issues whose resolution demands additional experimentation. In the present communication I emphasize on the activity of our group in the area of computer simulation. Our group activity involves generation of new codes, better compatibility to solve the problem as well as application of the available computation technique in solving the problems generated in industry and in academics. We are concentrating on basic research as well as application using integrated computational chemistry as a tool.