Quantum Chemistry and Chemical Compound Space Design

We are an interdisciplinary team at the Tata Institute of Fundamental Research Hyderabad, India. Our group uses computer-based approaches to study the quantum-mechanical principles that govern molecules and materials. We focus on how electronic structure and molecular geometry control bonding, reactivity, spectroscopy, biomolecular interactions, excited states, and materials properties.

Students do not need prior programming experience to join the group, although it is welcome. More important are curiosity, problem-solving ability, and an interest in developing theoretical and computational skills.

Our goal is to train students to use computers as tools for understanding, predicting, and solving scientific problems from first principles.

Project MolDis

MolDis, our big data analytics platform for MOLecular DIScovery is now open for public access. Please click the logo below for more details. 

Research tools

Our work depends on high-performance computation.

We use several quantum chemistry and materials modeling software developed by research groups across the world.