Development and validation of an on-the-fly hybrid QM/MM approach to quantitatively address the influence of solvent molecules on the predicted IR and VCD spectra of chiral solutes in polar and apolar solvents. University of Antwerp
The advancements made in the last two decades in experimental and computational vibrational circular dichroism (VCD) spectroscopy, the differential absorption of left and right circularly polarized light during a vibrational transition, have established the technique as the most versatile method available today for determining the absolute configuration (AC) of chiral molecules. The connection between the AC of a chiral molecule and its ...