Research Interests:
Mechanisms and dynamics of processes in atmospheric chemistry: Chemical reactions in water clusters and at liquid water and ice surfaces. Thermal and photochemical reactions of organic molecules of atmospheric importance. Photochemical reactions in molecular aggregates and aerosols. Formation of molecular complexes and the growth of peptides in the atmosphere.
Vibrational spectroscopy of large molecules. Development of methods for vibrational spectroscopy of large molecular systems. Application of vibrational spectroscopy to development of new force fields for large molecules. Vibrational spectroscopy and the development of force fields for biological molecules. Vibrational states, energy levels and spectroscopy of amino acids, peptides, proteins, nucleic acids and saccharides.
Computational prediction of new molecules and solid materials: Prediction of new noble gas compounds, and of noble-gas compounds in molecular environments. Aggregates, crystals and other new materials made of noble-gas compounds. Predictions of new molecular crystals and their dynamical properties.
Molecular Dynamics using first-principles and semi-empirical electronic structure methods: New MD algorithms using directly high-level ab initio potentials. Semi-empirical potentials for dynamics simulations of chemical and photochemical reactions. Calculations of electronic properties along trajectories for molecular reactions.