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