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- W2004148778 abstract "En utilisant une combinaison de la théorie de la fonctionnelle de la densité dépendante du temps et du modèle du continuum polarisable, nous avons simulé les spectres d'absorption de 26 diaryléthènes construits sur base d'un pont maléimide. L'erreur moyenne absolue séparant la théorie de l'expérience n'est que de 13 nm : la conception de nouveaux photochromes est ainsi rendue possible. We have investigated the visible spectra of closed-ring diarylethenes based on maleimide bridges. Our simulations have been performed with an ab initio time-dependent density functional theory approach that takes into account bulk environmental effects. The computed λmax almost quantitatively agree with experimental data, with a mean absolute error limited to 13 nm for the 26 investigated photochroms." @default.
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- W2004148778 date "2007-12-01" @default.
- W2004148778 modified "2023-09-25" @default.
- W2004148778 title "Évaluation ab initio de la couleur de diaryléthènes présentant un pont maléimide" @default.
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- W2004148778 doi "https://doi.org/10.1016/j.crci.2007.08.005" @default.
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