DPPH assay in silico: digital tool for antioxidant ability tests and to decipher antioxidants' mechanism of action through DFT calculations

Публикации

?

DPPH assay in silico: digital tool for antioxidant ability tests and to decipher antioxidants' mechanism of action through DFT calculations

DIGITAL DISCOVERY. 2026. Vol. 5. P. 4274–4282.

Новиков А. С.

Научное направление: Химия

Язык: английский

DOI

Текст на другом сайте

Ключевые слова: химия chemistry

A 2D chlorobismuthate(III) framework built via Cl2-mediated halogen bonding

Новиков А. С., Polyhedron 2026 Vol. 301 Article 118454

New dichloro-chlorobismuthate supramolecular hybrid, (Me3NH)2{[BiCl5](Cl2)}, has been prepared and characterized by X-ray diffractometry as well as Raman spectroscopy. The self-assembly of 2D dihalogen-halometalate architecture succeeds via Cl⋯Cl halogen bonds (3.066 and 3.543 Å). These features were assessed with DFT calculations and Interaction region indicator analysis. ...

Добавлено: 23 октября 2026 г.

Stress tensor in fundamental measure theory of hard-sphere fluids: A thermomechanical approach

Будков Ю. А., Каликин Н. Н., Journal of Chemical Physics 2026 Vol. 165 No. 16 Article 164108

Добавлено: 22 октября 2026 г.

Anionic dysprosium complexes with two axial photochromic spirooxazine ligands, {(TMI-NSO)2.DyIIII4)(-), with TBA+ and Cp*2Co+ counter cations: zero-field SIM behaviour with high magnetization blocking barriers

Nazarov D., Фараонов М. А., Gritsan N. P. и др., Dalton Transactions 2026 Vol. 55 P. 14394–14408

Добавлено: 21 октября 2026 г.

Synthesis and photophysical properties of 3-azinyl-7-aminocoumarins: tuning solvatochromism, HLCT excited state, and static fluorescence quenching by picric acid

Новиков А. С., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 485 No. 1 Article 117796

A series of new coumarin-azine fluorophores based on 1,2,4-triazinyl and pyridinyl substituted derivatives of 7-aminocoumarin was synthesized via a nucleophilic substitution of hydrogen (SNH) reaction followed by an inverse electron-demand Diels–Alder transformation. The primary photophysical properties of 3-triazinyl coumarins and their pyridine analogs was investigated in toluene and acetonitrile solutions. Thus, the emission of the fluorophores in ...

Добавлено: 20 октября 2026 г.

Structure and conformational dynamics of formamide molecule in the ground and lowest excited electronic states

Тукачев Н. В., Bataev V., Abramenkov A. и др., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32

Добавлено: 14 октября 2026 г.

Conformational analysis of N-methylformamide in ground S0 and excited S1 and T1 electronic states

Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300

Добавлено: 14 октября 2026 г.

Conformational analysis of acetamide in the ground and lowest excited electronic states

Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41

Добавлено: 14 октября 2026 г.

Conformational analysis of N-methylacetamide molecule in the ground and excited electronic states

Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93

Добавлено: 14 октября 2026 г.

Ground state geometry of PPV oligomers

Тукачев Н. В., Maslennikov D., Sosorev A. и др., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239

Добавлено: 14 октября 2026 г.

Effects of π-spacer and fluorine loading on the optoelectronic and photovoltaic properties of (X-DADAD)n benzodithiophene-based conjugated polymers

Тукачев Н. В., Akkuratov A., Kuznetsov I. и др., Synthetic Metals 2020 Vol. 259 Article 116231

Добавлено: 14 октября 2026 г.

Toward probing of the local electron–phonon interaction in small-molecule organic semiconductors with Raman spectroscopy

Тукачев Н. В., Nuraliev M., Parashchuk O. и др., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303

Добавлено: 14 октября 2026 г.

Design of Novel Thiazolothiazole-Containing Conjugated Polymers for Organic Solar Cells and Modules

Тукачев Н. В., Akkuratov A., Nikitenko S. и др., Solar Energy 2020 Vol. 198 P. 605–611

Добавлено: 14 октября 2026 г.

Impact of the acceptor units on optoelectronic and photovoltaic properties of (XDADAD)n-type copolymers:computational and experimental study

Тукачев Н. В., Klimovich I., Prudnov F. и др., Dyes and Pigments 2021 Vol. 185 Article 108899

Добавлено: 14 октября 2026 г.

Suppression of dynamic disorder by electrostatic interactions in structurally close organic semiconductors

Тукачев Н. В., Sosorev A., Parashchuk O. и др., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 29 P. 15485–15491

Добавлено: 14 октября 2026 г.

Low-frequency vibrational modes in G-quadruplexes reveal the mechanical properties of nucleic acids

Тукачев Н. В., González-Jiménez M., Ramakrishnan G. и др., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 23 P. 13250–13260

Добавлено: 14 октября 2026 г.

A Second Glass Transition Observed in Single-Component Homogeneous Liquids Due to Intramolecular Vitrification

Тукачев Н. В., Mali G., Tassieri M. и др., Journal of the american chemical society 2023 Vol. 145 No. 48 P. 26061–26067

Добавлено: 14 октября 2026 г.

Reliability of DFT and multiscale modelling for prediction of emission properties of blue TADF luminophores

Тукачев Н. В., Dubinets N. O., Dominskiy D. I. и др., Optical Materials 2024 Vol. 157 No. 2 P. 1–8

Добавлено: 14 октября 2026 г.

Fluorinated polythiophenes with ester side chains for boosting the Voc and efficiency in non-fullerene polymer solar cells

Тукачев Н. В., Su L., Zhou Y. и др., Polymer 2025 Vol. 326 Article 128336

Добавлено: 14 октября 2026 г.

Hydrogen Halide Gas Sensors: Active Materials, Operation Principles, and Emerging Technologies

Тукачев Н. В., Liu X., Wang K. и др., INTERDISCIPLINARY MATERIALS 2026 Vol. 5 No. 1 P. 85–123

Добавлено: 14 октября 2026 г.

When universal machine learning models fail in capacitance prediction for carbon-based supercapacitors: Leakage-aware validation and electrolyte screening

Makarov D. M., Каликин Н. Н., Fashchevsky K. A. и др., Electrochimica Acta 2026 Vol. 579 Article 150159

Добавлено: 13 октября 2026 г.

Electrochemical reduction of cyanide on conjugated copper-organic framework Cu3(HHTP)2 monolayer: A dispersion-corrected DFT investigation.

Shi R., Yu Y., Чибисов А. Н., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62

Добавлено: 11 октября 2026 г.

Advances in colloidal anisotropic nanocrystals for high-efficiency light-emitting diodes

Жуков А. Е., Chen F., Zeng Y. и др., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253

Добавлено: 2 октября 2026 г.

Effect of the hydrogen bond donor nature on the extraction ability of a tributyl phosphate-based deep eutectic solvent

Мальцева В. Е., Ананьев И. В., Milevskii N. и др., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704

Добавлено: 2 октября 2026 г.

Crystal Structure and 35Cl NQR Spectroscopy in Сhlorinated closo-Dodecaborate Clusters {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n

Мальцева В. Е., Ананьев И. В., Golubev A. V. и др., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736

Добавлено: 2 октября 2026 г.