Angelos Michaelides

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.

Jul 20, 2023 | pubs.rsc.org | David Kovacs |Angelos Michaelides

First-Principles Spectroscopy of Aqueous Interfaces using Machine-Learned Electronic and Quantum Nuclear Effects Venkat Kapil,   David Peter Kovacs,   Gábor Csányi  and  Angelos Michaelides   Abstract Vibrational spectroscopy is critical to understanding the structure and dynamics of interfacial water, which plays a key role in natural and technologically-relevant phenomena.