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

  • 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:

    • Mechanistic insights into catalytic reactions in aqueous solution
    • Electrolytes of alkali ion batteries
    • Ultrafast physical chemistry: Spectral diffusion
    • Ionic liquids as solvents for bio-solvation

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

  • Latest/Selected publications: [ Complete list from Google scholar ]

  • 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 5250: Chemical bonding and molecular symmetry
    • CY 1031: Dynamics of chemical systems (2 credits)
    • CY 1020: Dynamics of chemical systems (1 credit)