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

  • Research Methods

    • Machine Learning Potentials from DFT
    • Classical and ab initio Molecular Dynamics simulations
    • Modelling of Energy Materials - Electrolytes and ELectrodes
    • Computational Electrochemical Catalysis - H2O, CO2, N2 and NO-3
    • Microkinetic Theory of Reactions

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 by Const Potential MD
    Heterogenous Catalysis
Inverse Design by AI and Machine Learning FF
AIML
Battery Materials by MD
Catalysis for Battery
☞ More about our research                             ☞ Photo Gallery






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)