Molecular Dynamics Group
                  [Multiscale Simulation and Spectral Dynamics of Complex Systems]

    Available PhD positions:
    I am continuously looking for interested and motivated PhD students to join my research group. If you are interested, please send me a brief email stating your research interests. However, you have to apply online; During online application, please mention "Computational Chemistry " as the first preferred area.

    http://www.iith.ac.in/phdadmissions/

    Available JRF/RA position in DST sponsored project:
    If you are interested, please send me a brief email stating your research interests along with CV. Applications will be considered till the availability of suitable candidate through selection process.
  • Field / Discipline: Computational and Theoretical Chemistry

    • Our research is aimed at an understanding of molecular and spectral diffusion processes using first principles and multiscale molecular dynamics simulations in the fields of physical chemistry and biophysics.

  • Research projects:

    • Electrolytes for energy storage applications
    • Ionic liquids as solvents for bio-solvation
    • Materials for alternate energy sources
    • Self-association and organic electronics
    • Ultrafast spectroscopy


    • Methods: Classical and first principles molecular simulations
      Softwares: CPMD, CP2K, Gromacs, Amber, Gaussian09, Codes developed by our group

  • Few snapshots:

  • 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 5240: Quantum chemistry and molecular spectroscopy
    • CY 1031: Dynamics of chemical systems (2 credits)
    • CY 1020: Dynamics of chemical systems (1 credit)