Theoretical studies of structures and vibrational sum frequency generation spectra at aqueous interfaces

Molecular dynamics (MD) simulation techniques have grown to be a really useful tool to fully extract rich information from vibrational sum frequency generation (VSFG) spectra. A key requisite to VSFG calculation is the use of sufficiently realistic molecular models to reproduce both interface structure and polarization properties. It is often necessary to consider charge transfer beyond the conventional classical models. From the experimental side, surface vibrational spectroscopy continues to advance. Another remarkable progress is brought by the 2D-SFG technique, which probes dynamical aspects of surface molecules. 2D-SFG spectra may be harder to interpret by experiment alone than conventional SFG spectra, and thus reliable support by MD simulations will be further required.