Revati Kumar

Professor, Louisiana State University

Revati Kumar

Professor, Louisiana State University


Computational chemistry is playing an increasingly important role in the design  and application of new materials. Computer simulations act as virtual  experiments allowing one to study complex systems at the atomic/molecular  level. Such studies provide important insights into reaction mechanisms and allow one to inexpensively screen candidates for new materials with desired properties.

The Kumar group is involved in computational investigations of complex chemical systems. Our research interests include method development as well as applications relevant to energy storage, catalysis and atmospheric chemistry.

Learn about the exciting research being carried out in our group.

Modeling Complex Materials: From Energy Storage to Catalysis to Atmospheric Chemistry

The recent developments in computer technology have made the modeling of chemical systems, at a molecular level, a reality. One can actually follow the motion of molecules to gain insight into a number of chemical, physical and biological processes. A brief introduction to the theoretical concepts of molecular simulations, including Molecular Dynamics and Monte Carlo methods, will be presented followed by an overview of some of the interesting problems that the Kumar group is working on. These include the study of electrolytes for next generation batteries, the development of models to study atmospheric nucleation, as well as metal organic framework based drug delivery systems.

Recommended Reading:

Computer Simulation of Liquids.
Allen, Mike P., and Dominic J. Tildesley.
Oxford university press, 1989.

All session by Revati Kumar

Keynote Talk IV

09:00 -10:00
Burgiss Theatre