On the cover of the International Journal of Quantum Chemistry!

qua25843-toc-0001-m

Modeling absorption lineshapes of solvated chromophores is highly challenging because both solute‐solvent interactions and the coupling of the electronic excitation to the vibrational motion of the chromophore have to be accurately accounted for. The cover art depicts a computational approach where the full spectrum is obtained as an average over Franck‐Condon spectra computed for chromophores embedded in different frozen solvent environments sampled from molecular dynamics. This approach and related approximate methods, as well as general strategies for computing accurate excitation energies and absorption lineshapes in solvated systems are discussed in our recent tutorial review article.