Catalysis Research for Sustainability Lab @IIT Bombay

At CARES Lab we implement Computational modelling techniques such as Density Functional Theory (DFT) to understand chemical and physical interactions at the atomistic/molecular level and propose novel materials for meeting future energy demands in a sustainable way. We focus on elucidating the reaction mechanism, screening potential materials, and systematic design of efficient and thermodynamically stable catalytic materials.

We have expertise in performing quantum mechanical and molecular level simulations (Density functional theory – isolated/cluster and periodic systems, Classical, Ab-initio and Car-Parrinello molecular dynamics).

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