Электронная библиотека (репозиторий) Томского государственного университета
теория функционала плотности

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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   Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands
Authors: Baryshnikov, Gleb V. | Baryshnikova, Alina A. | Agren, Hans | Minaev, Boris F.
Source: Chemical physics letters. 2016. Vol. 661. P. 48-52
Type: статьи в журналах
Date: 2016
Description: Two recently synthesized copper(II) complexes with spacer-armed bispicolylamidrazone ligands have been theoretically studied at the density functional theory (DFT) level accounting for empirical dispe ... More
Add   Electron density distribution in the ethylene complexes with Pd-containing bimetallic clusters
Authors: Filonenko, Svitlana N. | Minaev, Boris F. | Baryshnikov, Gleb V.
Source: Molecular simulation. 2013. Vol. 39, № 8. P. 660-669
Type: статьи в журналах
Date: 2013
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