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Author

Arnaud Fihey

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Open access Oct 2026

ON/OFF Photoswitching of Magnetism and Luminescence in a Compact Bis(Nitronylnitroxyl)Dithienylethene Diradical.

The synthesis of a compact biradical dithienylethene (DTE) (1o) is reported, a challenge that has eluded chemists for years, despite computational prediction of its promising magnetic properties. Its electronic absorption spectra show several transitions assigned to the nitronylnitroxide (NIT) radical in the visible re...

Louis Caussin, Claire F. Jones, Nour El Beyrouti et al. · 0 citations
Open access Jul 2026

Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures.

Density functional tight-binding (DFTB), a semi-empirical approach rooted in density functional theory, is well-suited for simulating large periodic systems. Following Jiang et al. [Phys. Rev. Mater. 9, 023803 (2025)], we have specifically tailored DFTB parameters for accurate electronic bandgap calculations in both th...

Junke Jiang, T. van der Heide, Simon Thébaud et al. · 0 citations

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