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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
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Source: Physical chemistry chemical physics. 2022. Vol. 24, № 2. P. 624-628
Type: статьи в журналах
Date: 2022
Source: Russian physics journal. 2019. Vol. 62, № 1. P. 140-146
Type: статьи в журналах
Date: 2019
Description:
Results of theoretical and experimental studies of exciplex of a zinc complex Zn(DFP-SAMQ)2 with the hole-transporting layer of NPD are presented. It is shown that at least three different arrangement
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Source: Physical chemistry chemical physics. 2022. Vol. 24, № 3. P. 1666-1674
Type: статьи в журналах
Date: 2022
Source: Russian physics journal. 2022. Vol. 64, № 11. P. 2082-2088
Type: статьи в журналах
Date: 2022
Description:
Using the method of the density functional theory (DFT/B3LYP/6-31G(d,p)), the vibrational absorption and emission spectra of bifluorene and terfluorene molecules are calculated. A good agreement is ob
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Source: Molecular physics. 2017. Vol. 115, № 1/2. P. 252-259
Type: статьи в журналах
Date: 2017
Description:
Core–valence double-electron ionisation spectra of a few small molecules – carbon monoxide, ammonia, methyl fluoride and thiophene – are presented and analysed using the self-consistent field algorith
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Source: Chemical сommunications. 2019. Vol. 55, № 54. P. 7760-7763
Type: статьи в журналах
Date: 2019
Description:
A ditriflate derivative of 2-iodoxybenzoic acid (IBX) was prepared by the reaction of IBX with trifluoromethanesulfonic acid and characterized by single crystal X-ray crystallography. IBX-ditriflate i
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Source: Chemical physics letters. 2019. Vol. 717. P. 53-58
Type: статьи в журналах
Date: 2019
Description:
The photophysical properties are calculated for the dibenzothiophene sulfone substituted with various electron donor moieties:3,7-bis[N,N-di(4-tert-butylphenyl)amino]dibenzothiophene-S,S-dioxide (1L),
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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
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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
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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
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Source: The Journal of Physical Chemistry A. 2015. Vol. 119, № 10. P. 1948-1956
Type: статьи в журналах
Date: 2015
Description:
Absorption and fluorescence spectra of the chromene 3 and chromene 13 dyes are studied experimentally and by density functional theory (DFT) including vibronic structure analysis. Vertical electronic
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Source: New journal of chemistry. 2017. Vol. 41, № 7. P. 2717-2723
Type: статьи в журналах
Date: 2017
Description:
Owing to their potential use in organic light-emitting diodes and field-effect transistors we present a theoretical study of a series of unsymmetrical azatrioxa[8]circulenes in order to explain the im
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Source: Spectrochimica acta. Part A : Molecular and biomolecular spectroscopy. 2017. Vol. 173. P. 59-64
Type: статьи в журналах
Date: 2017
Description:
Electronic absorption and luminescence spectra of four new compounds of divinyldiphenyl and divinylphenanthrene derivatives are investigated experimentally in tetrahydrofuran solutions and thin films
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Source: The Journal of Physical Chemistry A. 2015. Vol. 119, № 7. P. 1201-1207
Type: статьи в журналах
Date: 2015
Description:
Magnetically induced current densities and current pathways have been calculated for carbaporphyrins and carbathiaporphyrins using the gauge including magnetically induced current (GIMIC) method. The
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