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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:

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.

A summary of our problems and tools of interest. (Top row, from left to right) Nanomaterials properties and their synthesis, energy conversion using nanomaterials, and water purification from nanomaterials. (Bottom row, from left to right) Schematics showing the electron density in a solid obtained from density functional theory, some possible elementary steps in a kinetic Monte Carlo simulation, and the snapshot of a solid immersed in water, obtained using molecular dynamics simulations.

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.