Excited state potential energy surfaces of N-phenylpyrrole upon twisting: reference values and comparison between BSE/GW and TD-DFT

Autor: Iryna Knysh, Kelvine Letellier, Ivan Duchemin, Xavier Blase, Denis Jacquemin

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2023, 25 (12), pp.8376-8385. ⟨10.1039/D3CP00474K⟩

International audience; The puzzling case of the mixing between the charge transfer (CT) and local excited (LE) characters upon twisting of the geometry of N-phenylpyrrole (N-PP) is investigated considering the six low-lying singlet excited states (E

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::888eac2b2119a77961d956ee4d5e42de
https://doi.org/10.1039/d3cp00474k

Exploring Bethe–Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push–Pull Oligomers

Autor: Iryna Knysh, Jose D. J. Villalobos-Castro, Ivan Duchemin, Xavier Blase, Denis Jacquemin

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3727-3734. ⟨10.1021/acs.jpclett.3c00699⟩

International audience; The change of molecular dipole moment induced by photon absorption is key to interpret the measured optical spectra. Except for compact molecules, time-dependent density functional theory (TD-DFT) remains the only theory allow

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6590cc33bb1888f77b154b3e743b81a
https://hal.science/hal-04137107

Tuning the Charge Transfer in λ

Autor: Nicolas, Ledos, Thitiporn, Sangchai, Iryna, Knysh, Manon H E, Bousquet, Payal, Manzhi, Marie, Cordier, Denis, Tondelier, Bernard, Geffroy, Denis, Jacquemin, Pierre-Antoine, Bouit, Muriel, Hissler

Publikováno v: Organic letters. 24(37)

We report the substitution of λ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0677df40bb3e88490df8c58c6d507ac7
https://pubmed.ncbi.nlm.nih.gov/36074731

Less is more: on the effect of benzannulation on the solid-state emission of difluoroborates

Autor: Iryna Knysh, Anna Kozakiewicz-Piekarz, Andrzej Wojtczak, Damian Plażuk, Glib Baryshnikov, Rashid Valiev, Rinat Nasibullin, Hans Ågren, Denis Jacquemin, Borys Ośmiałowski, Robert Zaleśny

Publikováno v: Journal of materials chemistry C. 2021. Vol. 9, № 44. P. 15820-15830

We investigate the emission properties of four organic dyes containing a strong electron-donating N(CH3)2 group and an NBF2O-bearing heterocyclic moiety acting as the electron-accepting group. The four studied compounds differ in the number and posit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c79f03042db7f15264b94c99c8a92e0d
https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000901391