Электронная библиотека (репозиторий) Томского государственного университета
статьи в журналах | 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   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   Complex study of electronic states and spectra of 3-nitroformazans
Authors: Valiev, Rashid R. | Petunin, Pavel V. | Postnikov, Pavel S. | Trusova, Marina E. | Cherepanov, Victor N. | Drozdova, Anna K.
Source: Russian physics journal. 2016. Vol. 59, № 2. P. 197-203
Type: статьи в журналах
Date: 2016
Description: A theoretical and experimental study of electronic states and the absorption spectra of 3-nitroformazan molecules was conducted. The results of the study show that the first electron transition is σ→π ... More
Add   Design, synthesis and evaluation of a new Mn - contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex
Authors: Belyanin, Maxim L. | Valiev, Rashid R. | Filimonov, Victor D. | Usov, Vladimir Yu. | Borodin, Oleg | Agren, Hans | Stepanova, Elena V.
Source: Chemical physics letters. 2016. Vol. 665. P. 111-116
Type: статьи в журналах
Date: 2016
Description: In the present paper we describe the first synthesis and evaluation of a novel Mn (II) complex (DTPA-PPDA Mn (II)) which contains a C-15 fatty acid moiety that has high affinity to the heart muscle. T ... 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
Add   General and simple method for the synthesis of 3-nitroformazan using arenediazonium tosylates
Authors: Petunin, Pavel V. | Kalinin, Rodion G. | Trusova, Marina E. | Zhdankin, Viktor V. | Postnikov, Pavel S. | Valiev, Rashid R.
Source: Current organic synthesis. 2016. Vol. 13, № 4. P. 623-628
Type: статьи в журналах
Date: 2016
Description: A general and simple procedure for the synthesis of 3-nitroformazan using arenediazonium tosylates was developed. This convenient procedure can be applied for the preparation of 3-nitroformazans conta ... More
Add   New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities
Authors: Benkyi, Isaac | Valiev, Rashid R. | Sundholm, Dage | Fliegl, Heike
Source: Physical chemistry chemical physics. 2016. Vol. 18, № 17. P. 11932-11941
Type: статьи в журналах
Date: 2016
Description: Magnetically induced current densities have been calculated and analyzed for a number of synthesized carbachlorins and carbaporphyrins using density functional theory and the gauge including magnetica ... More
Add   Stimulated emission of active media in the red spectral range
Authors: Kopylova, Tatyana N. | Nikonov, Sergej Yu. | Valiev, Rashid R. | Telminov, Evgenii N. | Nikonova, Elena N. | Solodova, Tatyana A. | Alekseeva, Valentina I. | Marinina, Lyubov E. | Savvina, Lyubov P. | Gadirov, Ruslan M.
Source: Russian physics journal. 2016. Vol. 59, № 1. P. 1-7
Type: статьи в журналах
Date: 2016
Description: Spectral, luminescent, and lasing characteristics of chromene dyes and their julolidine analogs emitting in the red spectral range are investigated experimentally and theoretically. It is shown that t ... More
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