Computational Catalysis and Materials Design (CCMD) Lab

Welcome to the CCMD Lab, located in the Chemical Engineering Department at the Indian Institute of Science Education and Research (IISER) Bhopal. We are a computational group primarily focuses on the design of catalytic materials for energy and environmental applications. Our research involves performing multiscale simulations utilizing Density Functional Theory (DFT), Molecular Dynamics (MD) simulations, Semi Empirical Methods and Data Science Techniques. We aim to predict the Structure-Property Relationships in Novel Materials to contribute towards Sustainable Energy Pathways.