Vibrational spectroscopies and theoretical simulations

Our working aims at developing and implementing quantum chemistry (QC) methods for accurate simulation of spectra based on electric, magnetic, vibrational and mixed phenomena with particular emphasis on Raman optical activity (ROA), circular dichroism (CD), nuclear magnetic resonance (NMR) and sum-frequency generation (SFG) spectroscopies for which experimental aspects will be tackled in parallel.