Электронная библиотека (репозиторий) Томского государственного университета
2016

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Add   Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene
Authors: Valiev, Rashid R. | Minaev, Boris F.
Source: Journal of molecular modeling. 2016. Vol. 22, № 9. P. 214 (1-8)
Type: статьи в журналах
Date: 2016
Description: The electric dipole transitions between pure spin and mixed spin electronic states are calculated at the XMC-QDPT2 and MCSCF levels of theory, respectively, for different intermolecular distances of t ... More
Add   Ab initio study of electronic states of astrophysically important molecules
Authors: Valiev, Rashid R. | Minaev, Boris F. | Chernov, V. E. | Cherepanov, Victor N. | Berezhnoy, A. A.
Source: Russian physics journal. 2016. Vol. 59, № 4. P. 536-543
Type: статьи в журналах
Date: 2016
Description: A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDP ... 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   Aromaticity of the doubly charged [8]circulenes
Authors: Baryshnikov, Gleb V. | Karaush, Nataliya N. | Sundholm, Dage | Minaev, Boris F. | Valiev, Rashid R.
Source: Physical chemistry chemical physics. 2016. Vol. 18, № 13. P. 8980-8992
Type: статьи в журналах
Date: 2016
Description: Magnetically induced current densities and current pathways have been calculated for a series of fully annelated dicationic and dianionic tetraphenylenes, which are also named [8]circulenes. The gauge ... More
Add   Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters
Authors: Baryshnikov, Gleb V. | Karaush, Nataliya N. | Minaeva, Valentina A. | Sinelnikov, Alexandr N. | Pedersen, Stephan K. | Pittelkow, Michael | Minaev, Boris F. | Agren, Hans | Valiev, Rashid R.
Source: Physical chemistry chemical physics. 2016. Vol. 18, № 40. P. 28040-28051
Type: статьи в журналах
Date: 2016
Description: In the present work, we studied the synergetic effect of benzoannelation and NH/O-substitution for enhancing the absorption intensity in a series of novel designed benzoannelated aza- and oxa[8]circul ... More
Add   Electroluminescence of halogen complexes with monovalent copper: oled devices and DFT modeling
Authors: Valiev, Rashid R. | Gadirov, Ruslan M. | Nikonova, Elena N. | Solodova, Tatyana A. | Nikonov, Sergej Yu. | Bushuev, Mark B. | Kopylova, Tatyana N. | Minaev, Boris F.
Source: Russian physics journal. 2016. Vol. 58, № 9. P. 1205-1211
Type: статьи в журналах
Date: 2016
Description: Spectroscopic characteristics of complexes of Cu[I] ion with halogens synthesized by the TDDFT/CAM-B3LYP method are studied. It is shown that S0 → S1 and S0 → T1 electronic transitions are excitations ... More
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