Understanding Stabilization Factors in Heterodinuclear Ln-Al Complexes from DFT Simulations on Thermochemistry Data: A Counterintuitive Conclusion.

Autor: Carlotto S; Department of Chemical Sciences (DiSC), University of Padova, via F. Marzolo 1, 35131 Padova, Italy.; Institute of Condensed Matter Chemistry and Technologies for Energy (ICMATE), National Research Council (CNR), c/o Department of Chemical Sciences (DiSC), University of Padova, via F. Marzolo 1, 35131 Padova, Italy.; National Interuniversity Consortium of Materials Science and Technology (INSTM), 50121 Florence, Italy., Babetto L; Department of Chemical Sciences (DiSC), University of Padova, via F. Marzolo 1, 35131 Padova, Italy., Bellucci L; National Interuniversity Consortium of Materials Science and Technology (INSTM), 50121 Florence, Italy.; Dipartimento di Chimica e Chimica Industriale and CIRCC, Università di Pisa, via Giuseppe Moruzzi 13, I-56124 Pisa, Italy., Bottaro G; Institute of Condensed Matter Chemistry and Technologies for Energy (ICMATE), National Research Council (CNR), c/o Department of Chemical Sciences (DiSC), University of Padova, via F. Marzolo 1, 35131 Padova, Italy.; National Interuniversity Consortium of Materials Science and Technology (INSTM), 50121 Florence, Italy., Marchetti F; Dipartimento di Chimica e Chimica Industriale and CIRCC, Università di Pisa, via Giuseppe Moruzzi 13, I-56124 Pisa, Italy., Samaritani S; Dipartimento di Chimica e Chimica Industriale and CIRCC, Università di Pisa, via Giuseppe Moruzzi 13, I-56124 Pisa, Italy., Labella L; Institute of Condensed Matter Chemistry and Technologies for Energy (ICMATE), National Research Council (CNR), c/o Department of Chemical Sciences (DiSC), University of Padova, via F. Marzolo 1, 35131 Padova, Italy.; Dipartimento di Chimica e Chimica Industriale and CIRCC, Università di Pisa, via Giuseppe Moruzzi 13, I-56124 Pisa, Italy., Armelao L; Department of Chemical Sciences (DiSC), University of Padova, via F. Marzolo 1, 35131 Padova, Italy.; National Interuniversity Consortium of Materials Science and Technology (INSTM), 50121 Florence, Italy.; Department of Chemical Sciences and Materials Technologies (DSCTM), National Research Council (CNR), Piazzale A. Moro 7, 00185 Rome, Italy.

Publikováno v: Inorganic chemistry [Inorg Chem] 2024 Sep 09; Vol. 63 (36), pp. 16702-16712. Date of Electronic Publication: 2024 Aug 28.

How to get deeper insights into the optical properties of lanthanide systems: a computational protocol from ligand to complexes

Autor: Carlotto, S., Babetto, L., Rancan, M., Bottaro, G., Casarin, M., Armelao, L.

Publikováno v: Pure and Applied Chemistry.

Theoretical calculations are proving as an essential tool to understand luminescence processes even for systems including lanthanide (Ln3+) ions. As such, the aim of this study is that of presenting a general and comprehensive theoretical protocol ba

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::baf814f1179a855c67c7bdb2d5834d33
https://doi.org/10.1515/pac-2023-0118

Substitutional flexibility and molecular pinning in porphyrin-based interfaces sensitive to NO2

Autor: Cojocariu, I., Carlotto, S., Baranowski, D., Jugovac, M., Schio, L., Floreano, L., Casarin, M., Feyer, V., Schneider, C. M.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3657::ebbce297327059133e005a1af73c726d
https://hdl.handle.net/11577/3488140

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Correction: The reaction of acetonitrile with hydrogen peroxide in alkaline medium: a DFT mechanistic study of green production of amides.

Autor: Casella G; Dipartimento di Scienze della Terra e del Mare (DiSTeM), Università degli Studi di Palermo, Via Archirafi 22, I-90123 Palermo, Italy. girolamo.casella@unipa.it., Carlotto S; Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, I-35131 Padova, Italy.; CNR ICMATE and INSTM, Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, I-35131 Padova, Italy., Ribeiro APC; Centro de Química Estrutural, Institute of Molecular Sciences, Departamento de Engenharia Química, Instituto Superior Técnico, Universidade de Lisboa, 1049-001 Lisboa, Portugal., Martins LMDRS; Centro de Química Estrutural, Institute of Molecular Sciences, Departamento de Engenharia Química, Instituto Superior Técnico, Universidade de Lisboa, 1049-001 Lisboa, Portugal.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Aug 30; Vol. 25 (34), pp. 23314-23315. Date of Electronic Publication: 2023 Aug 30.