| 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 | 30 | 2020 |
| 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 | 29 | 2022 |
| 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 | 27 | 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 | 26 | 2018 |
| 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 | 20 | 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 | 12 | 2021 |
| 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 625 (7996), 710-714, 2024 | 7 | 2024 |
| 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 | 3 | 2022 |
| Ultrafast structural dynamics of carbon–carbon single-bond rotation in transient radical species at non-equilibrium S Lee, H Ki, D Im, J Kim, Y Lee, J Gu, A Segalina, J Heo, Y Cha, KW Lee, ... Nature Communications 16 (1), 1969, 2025 | | 2025 |
| Exploring the Impact of Ionic Additives on the Structure and Energetics of Dye-Sensitized NiO Interfaces: Insights from Electrochemistry and First-Principles Calculations A Segalina, R Boaretto, S Caramori, S Piccinin, M Pastore ACS Applied Materials & Interfaces, 2025 | | 2025 |
| Ultrafast Interfacial Charge Transfer Initiates Mechanical Stress and Heat Transport at the Au‐TiO2 Interface J Heo, A Segalina, D Kim, DS Ahn, KY Oang, S Park, H Kim, H Ihee Advanced Science 11 (34), 2400919, 2024 | | 2024 |
| Ultrafast Interfacial Charge Transfer Initiates Mechanical Stress and Heat Transport at the Au-TiO J Heo, A Segalina, D Kim, DS Ahn, KY Oang, S Park, H Kim, H Ihee | | 2024 |
| Computational modeling of photoactive materials and heterointerfaces for solar energy conversion A Segalina Université de Lorraine, 2020 | | 2020 |
