?
Transformation reactions of NO ligand in cationic nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]+ in aerobic aqueous solution: quantum chemical modeling and kinetic aspects
Russian Chemical Bulletin. 2024. Vol. 73. No. 4. P. 787–797.
Emel’yanova N. S., Gutsev L. G., Pokidova O. V., Shestakov A. F., N.A. Sanina, Aldoshin S. M.
A mechanism of the reaction between the cationic nitrosyl iron complex with thiourea ligands [Fe(SC(NH2)2)2(NO)2]+Cl– and molecular oxygen in aqueous solution is proposed. It was demonstrated that NO released as reaction product can undergo subsequent trans formations in the presence of molecular oxygen and water. As a result, various oxygen containing products including NO2, NO2–, NO3–, and ONOO– are released to the solu tion. A mechanism was proposed for the formation of an OH radical in the system, which makes it possible to explain the experimental data on the kinetics of NO release by the complex under study under aerobic and anaerobic conditions.
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
Kaveev A. K., Fedorov V. V., Pavlov A. V. et al., Journal of Materials Chemistry C 2026 Vol. 14 No. 7 P. 2697–2705
Bismuth nanostructures represent a promising material platform for semiconductor nanooptoelectronics and colorimetry owing to the multi-colored light reflection and quantum confinement. In this work, we study the photoluminescent properties of bismuth nanostructures grown using molecular beam epitaxy on the planar CaF2/Si(111) surface. We demonstrate the different surface morphologies of Bi, ranging from planar films obtained ...
Added: May 19, 2026
Korogod D., Chalykh O., Hodapp M. et al., Journal of Chemical Physics 2026 Vol. 164 No. 6 Article 064120
In this work, we incorporate long-range electrostatic interactions in the form of the Coulomb model with fixed charges into the functional form of short-range machine-learning interatomic potentials (MLIPs), particularly in the moment tensor potential and equivariant tensor network potential. We show that the explicit incorporation of the Coulomb interactions with fixed charges leads to a ...
Added: February 19, 2026
Dmitry Vasilyev, Renat S. Ikhsanov, Zheleznyi M. et al., Journal of Materials Science 2025 Vol. 60 P. 5427–5441
Compounds with structures of the Laves phase type, which are precipitated in the matrix of steels or superalloys as a result of the work of the product at high temperatures, are usually considered useful strengthening phases, whose elastic and thermal properties are of considerable interest. In our work, the coefficients of the elastic tensor of ...
Added: March 29, 2025
Ilya D. Fedorov, Vladimir V. Stegailov, Journal of Chemical Physics 2024 Vol. 161 No. 15 Article 154503
Understanding the properties of molecular nitrogen N2 at extreme conditions is the fundamental problem for atomistic theory and the important benchmark for the capabilities of first-principles molecular dynamics (FPMD) methods. In this work, we focus on the connection between the dynamics of ions and electronic excitations in warm dense N2. The restricted open-shell Kohn–Sham method gives ...
Added: December 24, 2024
Polynskaya Y., Sinitsa A., Vyrko S. et al., Physica E: Low-Dimensional Systems and Nanostructures 2023 Vol. 148 P. 1–7
Possible mechanism of cap expansion of preliminarily prepared carbon nanotube is proposed and confirmed by DFT calculations. According to this mechanism single carbon atoms adsorbed on lateral surface of the nanotube (sp atoms) migrate along the nanotube and are trapped at its cap in the potential well. When pair of sp atoms meet at the ...
Added: August 23, 2023
Stolyarov V., Pons S., Vlaic S. et al., The Journal of Physical Chemistry Letters 2021 Vol. 12 No. 37 P. 9068–9075
We report on structural and electronic properties of superconducting nanohybrids made of Pb grown in the ultrahigh vacuum on the atomically clean surface of single crystals of topological Bi2Te3. In situ scanning tunneling microscopy and spectroscopy demonstrated that the resulting network is composed of Pb-nanoislands dispersed on the surface and linked together by an amorphous ...
Added: October 18, 2021
Guo D., Bai Y., Svinin M. et al., , in: 2022 International Siberian Conference on Control and Communications (SIBCON).: IEEE, 2022. Ch. 9438872 P. 1–5.
Added: October 11, 2021
Shi R., Fang W. -., Vasenko A. et al., Nano Research 2022 Vol. 15 No. 3 P. 2112–2122
MAPbBr3 (MA = CH3NH3+) doping with bismuth increases electric conductivity, charge carrier density and photostability, reduces toxicity, and expands light absorption. However, Bi doping shortens excited-state lifetimes due to formation of DY− charge recombination centers. Using nonadiabatic molecular dynamics and time−domain density functional theory, we demonstrate that the DY− center forms a deep, highly localized ...
Added: September 29, 2021