Blar i forfatter Artikler, rapporter og annet (kjemi) "Avramov, Pavel V"

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    • Computational Investigation on the Photophysical Properties of Halogenated Tetraphenyl BODIPY 

      Pomogaev, Vladimir; Chiodo, Sandro; Ruud, Kenneth; Kuznetsova, Rimma; Avramov, Pavel V (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-07)
      The electronic structure, transition probabilities, and corresponding quantum yields of fluorescence in a family of dihalogen-tetraphenyl-aza-BODIPY were calculated at the Time-Dependent Density Functional and post-Hartree–Fock levels of theory. Excellent agreement between theoretical and experimental spectral-luminescent data was achieved with the HSE06 functional and the 6-311G* basis set. Because ...

    • Photo-transformation trajectories of Nitro-Spiropyran in Hybrid Compounds with [60]Fullerene 

      Pomogaev, Valdimir A; Avramov, Pavel V; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-07-12)
      Photo- and thermo- isomerization trajectories of various conversion pathways between nitro-spiropyran and its <i>trans–trans–cis</i> merocyanine form were produced and the role of nπ* states was investigated along the corresponding potential energy surface calculated using the ωB97XD functional and the cc-pVDZ basis set. The nondissociative nπ* states on the photoisomerization trajectories can switch ...