Электронная библиотека (репозиторий) Томского государственного университета
Valiulina, Lenara I.

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Add   Aromaticity of charged cyclocarbon radicals (Cn± = 6–30)
Authors: Valiulina, Lenara I. | Valiev, Rashid R. | Cherepanov, Victor N. | Stepanova, Elena V.
Source: Chemical physics letters. 2025. Vol. 858. P. 141753 (1-4)
Type: статьи в журналах
Date: 2025
Description: Aromaticity of charged cyclocarbon radicals (Сn±=6–30) have been studied computationally at density functional level of theory based on the magnetically induced ring-current calculations. It was found ... More
Add   Unraveling the photophysics of zinc porphyrin oligomers
Authors: Valiulina, Lenara I. | Khoroshkin, K. | Valiev, Rashid R. | Cherepanov, Victor N. | Stepanova, Elena V.
Source: Chemical physics letters. 2025. Vol. 870. P. 142089 (1-5)
Type: статьи в журналах
Date: 2025
Description: Photophysics of zinc (II)-porphyrin oligomers PZn(ethyne) (n = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S1 state of porphyrin oligomers decreas ... More
Add   Magnetically induced ring currents in metallocenothiaporphyrins
Authors: Valiev, Rashid R. | Kurten, Theo | Valiulina, Lenara I. | Ketkov, Sergey Yu. | Cherepanov, Victor N. | Dimitrova, Maria | Sundholm, Dage
Source: Physical chemistry chemical physics. 2022. Vol. 24, № 3. P. 1666-1674
Type: статьи в журналах
Date: 2022
Add   Odd-number cyclo[n]carbons sustaining alternating aromaticity
Authors: Baryshnikov, Gleb V. | Valiev, Rashid R. | Valiulina, Lenara I. | Kurtsevich, Alexandr E. | Kurtén, Theo | Sundholm, Dage | Pittelkow, Michael | Zhang, Jinglai | Ågren, Hans
Source: The Journal of Physical Chemistry A. 2022. Vol. 126, № 16. P. 2445-2452
Type: статьи в журналах
Date: 2022
Description: Cyclo[n]carbons (n = 5, 7, 9,..., 29) composed from an odd number of carbon atoms are studied computationally at density functional theory (DFT) and ab initio complete active space self-consistent fie ... More
Add   Impact of heteroatoms (S, Se, and Te) on the aromaticity of heterocirculenes
Authors: Baryshnikov, Gleb V. | Valiulina, Lenara I. | Valiev, Rashid R. | Ågren, Hans | Minaev, Boris F. | Karaush-Karmazin, Nataliya N.
Source: New journal of chemistry. 2019. Vol. 43, № 30. P. 12178-12190
Type: статьи в журналах
Date: 2019
Description: A series of thia[7]circulenes and novel Se-, Te-, S/Te-, and Se/Te-substituted [8]circulenes have been studied by calculations of nucleus-independent chemical shift indices and gauge including magneti ... More
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