Computational Molecular Design Laboratory
                 DFT and Molecular Dynamics Simulations


  • Field: Computational and Theoretical Chemistry

    Catalysis on 2D-surface
    Alkali-ion battery - Electrode and Electrolyes
    Water splitting by transition metal complexes


    2DIR Spectra of Ionic Liquids

      For PhD positions (Rolling advt):
      Please contact, if you have UGC-JRF/CSIR-JRF/INSPIRE fellowship.

      For semester/summer project positions:
      The positions are only available from May to June. Only students in pre-final year(M.Sc.) or with fellowship are encouraged to apply.

  • Teaching:

    • CY 8xxx: Modern simulation methods
    • CY 7250: 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)