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Capturing the generation and structural transformations of molecular ions.
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.
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Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations.
Segalina A, Lebègue S, Rocca D, Piccinin S, Pastore M.
Segalina A, et al.
J Chem Theory Comput. 2021 Aug 10;17(8):5225-5238. doi: 10.1021/acs.jctc.1c00354. Epub 2021 Jul 29.
J Chem Theory Comput. 2021.
PMID: 34324810
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Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution.
Segalina A, Cerezo J, Prampolini G, Santoro F, Pastore M.
Segalina A, et al.
J Chem Theory Comput. 2020 Nov 10;16(11):7061-7077. doi: 10.1021/acs.jctc.0c00919. Epub 2020 Oct 30.
J Chem Theory Comput. 2020.
PMID: 33124412
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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.
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