Computational and Theoretical Chemistry
             Structure, Dynamics, Spectroscopy, Catalysis, Energy, and Data-driven Research


HPC: ParamSeva@IITH - 838 TFLOPS, 166 nodes, ~7500 cores

    - 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.

    Advertisement of JRF/SRF position in a CSIR funded project at IIT Hyderabad. Please send the CV along with other documents to bhabani@chy.iith.ac.in



  • Amphiphilic Surface

  • J. Phys. Chem. B 2021, 125, 42, 11697-11708


  • 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)