Theoretical Chemistry

Our interests lie in the study of quantum mechanics or mixed quantum-classical mechanics of molecular systems. Some of our recent and ongoing works include the following:

  • Model studies on hydrogen-bond bonding and its quantum mechanical manifestations.
  • Modeling of and nuclear dynamics on a manifold of excited electronic surfaces.
  • Solution phase dynamics of reactive events and solvent influence on them.
  • Modeling anharmonic vibrations and gas phase infrared spectra.

Representative Publications