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An efficient route for design of luminescent composite materials based on polyethylene containing europium dibenzoylmethanate
New Journal of Chemistry. 2017. Vol. 41. P. 13663–13672.
Roitershtein D., Savchenko M., Lyssenko K., Minyaev M., Guseva M., Vinogradov A., Gerasin V., Nifant'ev I., Puntus L., Taidakov I., Varaksina E.
Luminescent composite materials based on linear polyethylene doped by well dispersed tetrakis dibenzoylmethanate europium complex have been developed. The anion of the latter serves as an efficient light harvesting antenna and possesses the desired photophysical properties. The targeted modification of the Eu complex, namely introduction of a long hydrocarbon chain into the tetraalkylammonium cation [RNEt3]+, has ensured the compatibility of the complex with the polyethylene matrix. The [RNEt3]+ cation has been obtained by using long-chained 1-iodoalkanes synthesized via the Nd-catalyzed ethylene oligomerization process. The photophysical properties and the homogeneity of the obtained composites have been controlled by the optical spectroscopy, luminescence intensity mapping as well as scanning electron microscopy
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., Brandyshev P., Doronin S. V. 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
Novikov A., New Journal of Chemistry 2026 Vol. 50 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
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Hossein Vasigh S. A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985
Water electrolysis is a key technology for sustainable energy conversion and hydrogen generation. Recently, high-entropy oxides (HEOs) have emerged as promising materials because they allow tuning of structural, electronic, and catalytic properties in multifunctional systems. Here, we report the synthesis of a multicomponent La(FeCoCuTiNiMnMgSnZn)O3 perovskite, and its hybridization with reduced graphene oxide (rGO) to form a ...
Added: June 1, 2026
Chowdhury U., Mondal S., Dey S. et al., Journal of the american chemical society 2026 Vol. 148 No. 23 P. 24538–24550
Covalent functionalization offers a versatile platform to engineer carbon nanotube properties for optoelectronics applications. We demonstrate by atomistic quantum dynamics simulation that covalent functionalization can renormalize the CNT band gap, split the degenerate CNT band edge states, and strongly influence charge carrier separation and recombination dynamics. Open-ring CNT functionalization (O-CNT) largely retains the π-conjugation, whereas ...
Added: June 1, 2026
Jiménez-Grávalos F., Alexander S. Novikov, Pendás Á. M., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210
Chalcogen bonds (ChBs) are often interpreted as 𝜎-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical X2Ch···X– complexes (X = F, Cl; Ch = O, S) using the Interacting Quantum Atoms (IQA) energy decomposition within ...
Added: May 27, 2026
Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...
Added: May 14, 2026
Ilya Nifant’ev, Komarov P., Guzelia Sadrtdinova et al., Polymers 2024 Vol. 16 No. 5 Article 681
Silica-supported chromium oxide catalysts, also named Phillips chromium catalysts (PCCs), provide more than half of the world’s production of high- and medium-density polyethylenes. PCCs are usually prepared in the Cr(VI)/SiO2 form, which is subjected to reductive activation. It has been explicitly proven that CO reduces Cr(VI) to Cr(II) species that initiate ethylene polymerization; ethylene activates ...
Added: May 12, 2026
Lazarev M., Derkach D., Ratnikov F. et al., Scientific data 2026 Vol. 13 No. 1 Article 1003
In this study, we present a comprehensive set of experimental data aimed at uncovering the mechanisms and regularities governing the deformation behavior of composites reinforced with continuous carbon fibers (CF) based on thermoplastic polymers. This work describes data extraction techniques that can later be used to optimize the mechanical properties of such structures using neural ...
Added: April 23, 2026
Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...
Added: April 20, 2026
Pavlenko V. I., Bondarenko G.G., Cherkashina N. I. et al., Inorganic Materials: Applied Research 2026 Vol. 17 No. 2 P. 276–282
A composite material based on polyethylene, boron carbide (B4C), and bismuth oxide (Bi2O3) is
synthesized by the method of joint cryogenic milling of all components in liquid nitrogen environment followed
by pressing. The effect of cryogenic milling on the distribution of fillers in a composite is studied and
the prospects of using this method are assessed in comparison ...
Added: April 9, 2026
Roitershtein D., Puntus L., Varaksina E. et al., Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya 2025 Vol. 51 No. 3 P. 218–225
The reaction of europium dibenzoylmethanate complex Na+[Eu(Dbm)4]– with 1-alkyl-4-dimethylaminopyridinium
salts gives compounds [RNC5H4NMe2]+[Eu(Dbm)4]– (Dbm = [PhC(O)CHC(O)–
Ph]), where R = C10H21 (I) or a set of oligomers CnH2n+1, (n is even) ([(R-NC5H4NMe2)]I) with a weightaverage
molecular weight Mw = 1520 (II). The molecular structure of complex I was established by X-ray diffraction
analysis (CCDC no. 2405293). Compounds I and ...
Added: November 9, 2025
Botnar A. A., Tikhomirova T. V., Vashurin A., Mendeleev Communications 2023 Vol. 33 No. 5 P. 729–731
During the synthesis of double-decker f-metal phthalocyanine complexes Ln(Pc)2 free phthalocyanine ligands can be also formed, however, routine column chromatography is not effective for their separation. The preliminary reduction of the complexes with hydrazine hydrate affords the low mobile forms, which can be re-oxidized in the chromatography columns after the free ligand is eluted. ...
Added: September 16, 2025
Puntus L., Varaksina E., Bardonov D. et al., Optical Materials 2025 Vol. 160 Article 116734
Lanthanide tris complexes with unsubstituted and diarylcyclopentadienyl ligands have been synthesized and studied by single crystal X-ray diffraction analysis and optical spectroscopy. It is shown that the ligand field
formed by three Cp ligands can be an effective tool to decrease the energy of 4f5d configuration and as a result
for Ce complexes the luminescence in red region ...
Added: July 4, 2025