A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. - Bernardino Tirri; Gloria Mazzone; Alistar Ottochian; Jérôme Gomar; Umberto Raucci; Carlo Adamo; Ilaria Ciofini (J. Comput. Chem., 2021)

Computational Insights into Perovskite Materials: Classical Molecular Dynamics and Ab Initio Approaches. - Noelia Faginas Lago; Luca Mancini; Andrea Lombardi; Fernando Pirani; Amanda Covarelli; Bernardino Tirri; Filippo De Angelis (ICCSA (Workshops 12), 2025)