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Research topics

  • Electronic structure calculations and potential energy surfaces
  • - Ab initio MRCI, CCSD(T) to DFT methods

    - Generation of PESs: fitting and interpolation schemes

    - van der Waals complexes

    - Protonated hydrogen clusters

  • Computational Spectroscopy and dynamics
  • - Classical, quantum-statistical to quantum mechanical treatments

    - Zero-point energy, ro-vibrational states, and spectra

    - Photo-dissociation dynamics

  • Non-linearity and chaos in molecular processes
  • - Periodic orbit method: classical chaotic behavior

    - Semiclassical quantization: quantum localization

    - Highly excited vibrational dynamics of polyatomic molecules

  • Transport properties of liquid water: Molecular dynamics simulations
  • - Single particle and collective transport coefficients e.g. diffusion, viscocity

    - Hydrogen bond network: liquid water potential models, e.g. rigid, flexible, polarizable

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