Venkat Kapil

Feb 6, 2024 | pubs.rsc.org | Venkat Kapil |Lensfield Road |Angelos Michaelides

First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects Vibrational spectroscopy is a powerful approach to visualising interfacial phenomena. However, extracting structural and dynamical information from vibrational spectra is a challenge that requires first-principles simulations, including non-Condon and quantum nuclear effects.