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Capturing the generation and structural transformations of molecular ions.
Heo J, Kim D, Segalina A, Ki H, Ahn DS, Lee S, Kim J, Cha Y, Lee KW, Yang J, Nunes JPF, Wang X, Ihee H. Heo J, et al. Among authors: segalina a. Nature. 2024 Jan;625(7996):710-714. doi: 10.1038/s41586-023-06909-5. Epub 2024 Jan 10. Nature. 2024. PMID: 38200317 Free PMC article.
How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach.
Segalina A, Aranda D, Green JA, Cristino V, Caramori S, Prampolini G, Pastore M, Santoro F. Segalina A, et al. J Chem Theory Comput. 2022 Jun 14;18(6):3718-3736. doi: 10.1021/acs.jctc.2c00063. Epub 2022 Apr 4. J Chem Theory Comput. 2022. PMID: 35377648 Free PMC article.
Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT.
Prampolini G, Ingrosso F, Segalina A, Caramori S, Foggi P, Pastore M. Prampolini G, et al. Among authors: segalina a. J Chem Theory Comput. 2019 Jan 8;15(1):529-545. doi: 10.1021/acs.jctc.8b01031. Epub 2018 Dec 11. J Chem Theory Comput. 2019. PMID: 30481461 Free article.