| Accounting for vibronic features through a mixed quantum-classical scheme: Structure, dynamics, and absorption spectra of a perylene diimide dye in solution A Segalina, J Cerezo, G Prampolini, F Santoro, M Pastore Journal of Chemical Theory and Computation 16 (11), 7061-7077, 2020 | 22 | 2020 |
| Computational modeling of exciton localization in self-assembled perylene helices: Effects of thermal motion and aggregate size A Segalina, X Assfeld, A Monari, M Pastore The Journal of Physical Chemistry C 123 (11), 6427-6437, 2019 | 22 | 2019 |
| Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru (II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State … G Prampolini, F Ingrosso, A Segalina, S Caramori, P Foggi, M Pastore Journal of Chemical Theory and Computation 15 (1), 529-545, 2018 | 22 | 2018 |
| How the interplay among conformational disorder, solvation, local, and charge-transfer excitations affects the absorption spectrum and photoinduced dynamics of perylene diimide … A Segalina, D Aranda, JA Green, V Cristino, S Caramori, G Prampolini, ... Journal of Chemical Theory and Computation 18 (6), 3718-3736, 2022 | 15 | 2022 |
| Cocrystals of nitrofurantoin: how coformers can modify its solubility and permeability across intestinal cell monolayers A Segalina, B Pavan, V Ferretti, F Spizzo, G Botti, A Bianchi, M Pastore, ... Crystal Growth & Design 22 (5), 3090-3106, 2022 | 12 | 2022 |
| Structure and energetics of dye-sensitized NiO interfaces in water from Ab initio MD and large-scale GW calculations A Segalina, S Lebegue, D Rocca, S Piccinin, M Pastore Journal of chemical theory and computation 17 (8), 5225-5238, 2021 | 9 | 2021 |
| Conical intersection properties unraveled by the position spread tensor A Segalina, A Francés-Monerris, M Pastore, T Leininger, S Evangelisti, ... Theoretical Chemistry Accounts 137, 1-9, 2018 | 5 | 2018 |
| Effects of Size and Morphology on the Excited-State Properties of Nanoscale WO3 Materials from First-Principles Calculations: Implications for Optoelectronic Devices V Diez-Cabanes, A Segalina, M Pastore ACS Applied Nano Materials 5 (11), 16289-16297, 2022 | 2 | 2022 |
| Capturing the generation and structural transformations of molecular ions J Heo, D Kim, A Segalina, H Ki, DS Ahn, S Lee, J Kim, Y Cha, KW Lee, ... Nature, 1-5, 2024 | 1 | 2024 |
| Computational modeling of photoactive materials and heterointerfaces for solar energy conversion A Segalina Université de Lorraine, 2020 | | 2020 |
