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Source: Journal of materials chemistry. 2022. Vol. 10, № 12. P. 4894-4904
Type: статьи в журналах
Date: 2022
Description:
New perhalophenyl three-coordinated gold(i) complexes using the chelate ligand 1,2-bis(diphenyl-phosphino)benzene (dppBz) and [AuR(tht)] (R = C6F5 (1), o-C6BrF4 (2), p-C6BrF4 (3), o-C6F4I (4), p-C6F4I
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Source: Physical chemistry chemical physics. 2022. Vol. 24, № 2. P. 624-628
Type: статьи в журналах
Date: 2022
Source: Physical chemistry chemical physics. 2022. Vol. 24, № 3. P. 1666-1674
Type: статьи в журналах
Date: 2022
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
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Source: Physical chemistry chemical physics. 2021. Vol. 23, № 11. P. 6344-6348
Type: статьи в журналах
Date: 2021
Description:
An efficient method for estimating non-adiabatic coupling matrix elements (NACME) and rate constants for internal conversion (kIC) is presented. The method, based on Plotnikov’s theory, requires only
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Source: Chemical physics letters. 2019. Vol. 723. P. 123-127
Type: статьи в журналах
Date: 2019
Description:
Acetyl protecting groups are commonly used in carbohydrate chemistry. Partially acetylated arylglycosides are not only useful building blocks in syntheses, but they are also substantial for plant meta
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Source: Chemical modelling. Cambridge, 2018. Vol. 14. P. 1-42
Type: статьи в сборниках
Date: 2018
Description:
The present review gives an overview over different theoretical approaches to study the aromaticity of porphyrins and porphyrin based compounds with the focus on magnetically induced current densities
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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
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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
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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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Source: Physical chemistry chemical physics. 2015. Vol. 17, № 21. P. 14215-14222
Type: статьи в журналах
Date: 2015
Description:
Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current
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Source: Physical chemistry chemical physics. 2014. Vol. 16. P. 11010-11016
Type: статьи в журналах
Date: 2014
Source: The Journal of Physical Chemistry A. 2013. Vol. 117, № 37. P. 9062-9068
Type: статьи в журналах
Date: 2013
Source: Physical chemistry chemical physics. 2012. Vol. 14, № 32. P. 11508-11517
Type: статьи в журналах
Date: 2012