We are a research group in the Department of Chemical Engineering at the Indian Institute of Science (IISc), Bengaluru, led by Prof. Ananth Govind Rajan and focused on the use of modeling and simulations to understand how nanotechnology can be harnessed for useful applications. By understanding materials synthesis and inter/intra-material interactions, we seek to enable the development of better technologies for water desalination, electrocatalysis, and energy storage. Here’s the latest news from our group:
- Srimayee won the Poster Presentation Prize at the MD@60 Conference
- Congratulations Dr. Kousika on receiving the National Post Doctoral Fellowship (NPDF) from the Science and Engineering Research Board
- Congratulations to Dr Bharat Sharma on being appointed Assistant Professor at Gati Shakti Vishwavidyalaya
- Shiv Kumar has successfully defended his MTech (Res) thesis. Congratulations!
- Kudos to Prof. Ananth Govind Rajan for being selected as a Young Associate of the Indian National Academy of Engineering (INAE)
- Prof. Ananth receives the GOLD Award from IIT Delhi
For more details about our current research projects, please see our Research page. Our computational methods of choice are quantum mechanical density functional theory, classical mechanical molecular dynamics, and probabilistic kinetic Monte Carlo simulations. Using these tools, we attempt to gain molecular-level insights into phenomena that underlie several real-world applications.
What do these computational tools tell us?
1. Quantum mechanical density functional theory tells us the energy of any system involving electrons, atoms, and molecules by solving (approximately) the Schrodinger’s equation.
2. Classical mechanical molecular dynamics tells us the energy and time evolution of a system involving atoms and molecules (where the behavior of electrons is not explicitly modeled), by solving (approximately) Newton’s laws of motion.
3. Probabilistic kinetic Monte Carlo tells us how an atomistic system will evolve provided several competing atomic processes and their elementary rates are known a priori.
If you are interested in working with us, please feel free to reach out to us. We are actively seeking postdoctoral scholars and PhD/Masters candidates.