Javier Cerezo

TL;DR: This work compares both vertical transition energies, EV, and characteristic frequencies of the spectrum like the maximum, ν(max), and the center of gravity, M(1), taking advantage of an analytical expression of M( 1) in terms of the parameters of the initial- and final-state potential energy surfaces.

TL;DR: In this paper, the authors exploit a number of recent developments including a time-dependent approach to the computation of vibronic spectra that provides fully converged line shapes at finite temperature accounting for both Duschinsky and Herzberg-Teller effects, and the state-specific implementation of Polarizable Continuum Model (PCM).

TL;DR: A protocol to estimate the solvent-induced broadening of electronic spectra based on a model that explicitly takes into account the environment embedding the solute, and results indicate that the broadenings computed with explicit and implicit models both follow the experimental trend.

TL;DR: This work studies two carotenoids that undergo structural displacements from GS to ES minima of different magnitude, from small displacements for violaxanthin to rather large ones for β-carotene isomers, and shows that VH model, in which GS and ES normal modes are both evaluated at the GS equilibrium geometry, is a good alternative to deal with systems exhibiting large displacement.

TL;DR: It is shown that HT effects dominate the shape of ECD and CPL spectra where they even induce changes of signs; HT effects are also relevant in ABS and EMI, tuning the relative intensities of the different vibronic bands.