An efficient method of searching for correlations between unlimited datasets to provide forecasting models

Tolbin, Alexander Yu.

doi:10.1016/j.mencom.2023.04.038

Cited by 3 publications

(2 citation statements)

References 13 publications

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“…Solving the multiparametric task with the CORRELATO 22 algorithm allowed us to establish relationships between quantum chemical descriptors { μ , α 0 , β 0 } (Table 1) and experimental values of optical limiting parameters (Table 2). For each property, 10 000 iterations were implemented.…”

Section: Resultsmentioning

confidence: 99%

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Conditions for the efficiency of optical limiting based on experiment and quantum chemical calculations

Tolbin,

Savelyev,

Vasilevsky

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

“…To search for relationships between NLO parameters “laser experiments vs. FF-DFT”, the advanced CORRELATO 22 algorithm was used. The simplified diagram of the algorithm is shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

Conditions for the efficiency of optical limiting based on experiment and quantum chemical calculations

Tolbin,

Savelyev,

Vasilevsky

et al. 2024

Phys. Chem. Chem. Phys.

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Broadband Optical Limiting of Single-Walled Carbon Nanotubes with Tetracarboxy-Substituted Phthalocyanine Ligand Composite

Savelyev,

Vasilevsky,

Ichkitidze

et al. 2024

Springer Proceedings in Materials

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The behavior of low-symmetry penta(chloro)cyclotriphosphazene-substituted monophthalocyanines in the oriented external electric fields

Tolbin

2024

J. Porphyrins Phthalocyanines

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Electric field-mediated chemistry provides fertile ground for interdisciplinary research, where theoretical ideas and experimental data converge to unravel the complexities of molecular behavior under the influence of electric fields, offering unprecedented opportunities for scientific research and technological innovation. Thus, this work is devoted to the study underscoring the importance of oriented external electric fields (OEEFs) in modulating the structural and electronic properties of low-symmetry monophthalocyanines, which is crucial for enhancing their reactivity and nonlinear optical response. The highlight of this article is that the OEEFs lead to molecular conductivity due to reduced energy gap and electron density shifting towards the phosphazene ring. Additionally, there is a tendency for the elimination of chlorine atoms in the trans- position relative to the phthalocyanine macrocycle. Also, the use of the previously created CORRELATO algorithm has allowed the demonstration of the relationship between structural changes and microscopic parameters responsible for the appearance of NLO properties of final dye materials.

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An efficient method of searching for correlations between unlimited datasets to provide forecasting models

Cited by 3 publications

References 13 publications

Conditions for the efficiency of optical limiting based on experiment and quantum chemical calculations

Conditions for the efficiency of optical limiting based on experiment and quantum chemical calculations

Broadband Optical Limiting of Single-Walled Carbon Nanotubes with Tetracarboxy-Substituted Phthalocyanine Ligand Composite

The behavior of low-symmetry penta(chloro)cyclotriphosphazene-substituted monophthalocyanines in the oriented external electric fields

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