Articles written in Bulletin of Materials Science
Volume 20 Issue 6 September 1997 pp 879-883 India-Japan Seminar On New 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.
Volume 22 Issue 5 August 1999 pp 851-861 India-Japan Seminar On Computational Materials Science, October 1998, Bangalore
The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of targets of industrial and academic importance.
Volume 44, 2021
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
Click here for Editorial Note on CAP Mode