?
Формирование полигидроксиуретанов в реакции диоксида углерода с диэпоксидами и диаминами в присутствии комплекса хрома
Кинетика и катализ. 2022. Т. 63. № 5. С. 559–571.
Чуканова О. М., Шеверденкина О. Г., Капашаров А. Т., Черняк А. В., Sedov I.
Nazarov Alexey A., Dudarova N., Zhidkova O. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 483 Article 117654
Сyclocondensation of phenyl, ortho-bromophenyl, para-phenylphenyl, para-methoxycarbonylphenyl, para-tolyl and para-methoxyphenyl boronic acid with curcumin in the presence of K3PO4 upon refluxing in 1,4-dioxane for 24 h leads to the formation of curcumin-based 2,2-diaryl-1,3,2-dioxaborines in good yields. The absorption-emission spectra of the synthesized fluorescent conjugates and 1,3,2-dioxaborine with para-biphenyl boronic substituent demonstrated the highest quantum yield. Among the compounds studied, conjugate curcumin with para-methoxycarbonylphenyl boronic substituent ...
Added: September 9, 2026
Chemical Papers 2026
Benzenoid hydrocarbons are structurally regular aromatic compounds, which makes them well suited for quantitative structure–property relationship (QSPR) studies. This study presents a QSPR analysis of nineteen benzenoid hydrocarbon species using degree-based topological co-indices. We developed a Python program to compute eleven degree-based topological co-indices from molecular graphs and evaluated their ability to explain variations in ...
Added: September 8, 2026
Gurina D., Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Novikov A., Polyhedron 2026 Vol. 299 Article 118358
Two new supramolecular halometalate hybrid complexes, (H2bpen){[MCl5](I2)} (M = Sb(III) (1) and Bi(III) (2); bpen – 1,2-Bis(4-pyridyl)ethylene, have been prepared. Despite very close similarity of the nature of cations, they reveal significant structural difference from the (H2bpe){[MCl5](I2)} (bpe – 1,2-bis(4-pyridil)ethane) reported earlier. We discuss these features, along with thermal stability, optical properties as well as Raman spectra ...
Added: September 2, 2026
Meng K., Vasenko A., Chulkov E. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 36 P. 10546–10554
Data-driven discovery of sodium-ion cathodes is often limited by small data sets and the poor interpretability of graph neural networks (GNNs). Here, we developed Symbol_ETR, an interpretable framework combining symbolic regression with ensemble learning. By constructing explicit nonlinear descriptors, symbolic regression extra trees regression (Symbol_ETR) achieves a test R2 of 0.90 for average voltage prediction ...
Added: August 29, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Obijiofor O., Alexander S. Novikov, New Journal of Chemistry 2026 Vol. 50 No. 33 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Savchenko V. I., Zimin Y. S., Nikitin A. V. et al., Journal of CO2 Utilization 2021 Vol. 47 Article 101490
A kinetic and thermodynamic analysis of CO2utilization through non-catalytic dry (carbon dioxide) reforming of light hydrocarbons C1- C4in the temperature range of 1400-1800 K is performed. The sequence of stages of transformation of hydrocarbons into syngas and corresponding time intervals are determined. In this temperature range, methane is successively pyrolyzed into ethylene and then acetylene, ...
Added: October 3, 2022
Semenov S., Kuzovkin V. V., Russian Meteorology and Hydrology 2020 Vol. 45 No. 3 P. 207–210
The rate of variations in the CO2 concentration in the atmospheric surface layer at different geographic locations in the late 20th century and early 21st century is considered. The series of monthly mean concentration at the GAW (Global Atmosphere Watch) monitoring stations are used. The average rates of CO2 concentration growth and their standard deviations ...
Added: November 4, 2020
Semenov S., Кузовкин В. В., Метеорология и гидрология 2020 № 3 С. 95–99
The rate of change in the concentration of CO2 in the near-surface layer of the atmosphere at the end of the 20th century is considered. at different points in the geographic space. For the analysis, we used the series of mean monthly concentrations at the monitoring stations of the Global Atmosphere Watch network. Estimates of ...
Added: November 3, 2020
Semenov S., Kuzovkin V. V., Fundamental and Applied Climatology (Russia) 2020 Vol. 1 P. 124–138
The series of monthly mean concentrations of carbon dioxide (CO2) in the near-surface layer of the atmosphere over the past 50 years have been analyzed. The series are presented on two publicly accessible Internet resources, namely, the websites of the World Greenhouse Gas Data Center (Global Atmosphere Watch, World Meteorological Organization) and of the Earth ...
Added: November 3, 2020
Semenov S., Кузовкин В. В., Фундаментальная и прикладная климатология 2019 Т. 4 С. 101–119
Time series of monthly mean levels of carbon dioxide (CO2) content in the near-surface atmosphere for the last 50 years are analyzed. The series are accessible at two open INTERNET resources: a website of the World Greenhouse Gas Data Center of the Global Atmosphere Watch (World Meteorological Organization) and a website of the Earth System ...
Added: November 2, 2020
Гумеров А. М., Каримуллин Р. Р., Zaripov I. I. et al., В кн.: Тезисы докладов XX Менделеевского съезда по общей и прикладной химии, в 5т.Т. 2а.: Екатеринбург: Уральское отделение Российской академии наук, 2016. С. 262–262.
Сегментированные металлкоординированные полиуретаны каркасной структуры ...
Added: December 31, 2016
Иванов Е. С., Клюев А. Л., Амежнов А. В. et al., Практика противокоррозионной защиты 2015 № 3(77) С. 46–62
Методом импедансной спектроскопии (EIS) и электронной микроскопии (SEM) исследованы коррозионные процессы на углеродистой стали с защитными покрытиями PU-Stelpant.Показано, что покрытие PU-Zinc обеспечивает катодную защиту и образует физический барьер, затрудняющий проникновение агрессивных компонентов среды. Покрытия PU-Mica HS и PU-Mica UV, содержащие минеральные наполнители, обеспечивают защиту за счет создания плотной полимерной матрицы; плоские частицы наполнителя создают эффект ...
Added: October 3, 2015
Zaripov I. I., Давлетбаев Р. С., Гумерова О. Р. et al., В кн.: Сборник трудов XI Международной конференции по химии и физикохимии олигомеров.: Черноголовка: ИПХФ РАН, 2013. С. 175.
...
Added: December 9, 2013