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Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces.
Francés-Monerris A, Magra K, Darari M, Cebrián C, Beley M, Domenichini E, Haacke S, Pastore M, Assfeld X, Gros PC, Monari A. Francés-Monerris A, et al. Among authors: pastore m. Inorg Chem. 2018 Aug 20;57(16):10431-10441. doi: 10.1021/acs.inorgchem.8b01695. Epub 2018 Jul 31. Inorg Chem. 2018. PMID: 30063338
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: pastore m. 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.
Editorial: Photoactive Interfaces for Solar Energy Conversion.
Caramori S, Freitag M, Pastore M. Caramori S, et al. Among authors: pastore m. Front Chem. 2019 Jul 10;7:492. doi: 10.3389/fchem.2019.00492. eCollection 2019. Front Chem. 2019. PMID: 31355184 Free PMC article. No abstract available.
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. Among authors: pastore m. 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.
518 results