the BSM lab @ IIT Hyderabad
             Structure, Dynamics, Spectroscopy, Catalysis, Energy, and Data-driven Research

  • Research Methods

    • DFT calculations and MD simulations
    • Modelling of Energy Materials
    • Computational Catalysis
    • Molecular Dynamics
    • Microkinetic Theory
    • Machine learning methods
☞ HPC: ParamSeva@IITH - 838 TFLOPS, 166 nodes, ~7500 cores


    Dancing atoms on catalytic surface
☞ More about our research                             ☞ Photo Gallery

- For prospective research students, who wish to join our group - If you have CSIR/UGC-JRF fellowship; you can join the group through out the year.


  • Catalysis


    • J. Phys. Chem. C, 2025, 129, 6728–6738

  • Reaction Mechanism




    • Inorg. Chem. 2023, 62, 10993-11008

    • Teaching:

      • CY 8xxx: Modern simulation methods
      • CY 6903: Molecular modelling of complex chemical systems
      • CY 6220: Physical methods in chemistry
      • CY 6230: Principles of quantum chemistry
      • CY 5250: Chemical binding and Molecular symmetry
      • CY 5240: Quantum chemistry and molecular spectroscopy
      • CY 1031: Dynamics of chemical systems (2 credits)
      • CY 1020: Dynamics of chemical systems (1 credit)
      • IC 1050: Introduction to quantum chemistry (2 credit)

    • Scientific Society

      • Life Member (2785), Chemical Research Society of India (CRSI)
      • Patron Member (PM/197/21), Orissa Chemical Society (OCS)