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

☞ 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.



J. Phys. Chem. C, 2025, 129, 12870


ACS Appl. Energy Mater. 2025, 8,12110-12120


J. Phys. Chem. B, 2025, xxx, xxxxx-xxxxx
    • Google Alert - Publications of Bhabani S Mallik

    • 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)