Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Using self-interaction-corrected Born-Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons

Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters

We report the linear optical absorption spectra of aluminum clusters Aln (n = 2-5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. When compared to the available experimental data for the isomers of Al2 and Al3, our results are in very good agreement as far as important peak positions are concerned. The contribution of configurations to many body wave functions of various excited states suggests that in most cases optical excitations involved are collective, and plasmonic in nature.