?
A classical force field for selenium oxyanions in aqueous solutions and minerals
Journal of Molecular Liquids. 2025. Vol. 422. Article 126904.
Selenium is one of the health-important natural occurring elements, while its isotope is a major environmental contaminant. Selenium species are highly soluble in water and also occur in mineral structures. In this study, we develop a classical force field for selenate (SeO42−) and selenite (SeO32−) oxyanions. The force field is fitted to the ab initio calculations, including the hydrated properties and equilibrium geometries. It allows to study mobility of selenium ions in aqueous solutions and mineral nanopores using classical molecular dynamics. We calculate structural, transport, and relaxation properties of oxyanions dissolved in aqueous solution. Results show that the number of hydrogen bonds (H-bonds) in the first solvation sphere is higher for SeO32−. Our potential combined with ClayFF force field gives good agreement of minerals structural parameters with ab initio MD calculations.
Keywords: Ab initio molecular dynamics (AIMD)Density functional theory (DFT)classical molecular dynamics
Publication based on the results of:
Borovikova I., Okhrimenko G., Zamyatin V. et al., Journal of Structural Biology 2026 Vol. 218 No. 2 Article 108315
Single amino acid substitutions in the ATP-binding domain of ACVRL1, a key receptor in the bone morphogenetic protein (BMP) signaling pathway, are frequently classified as variants of uncertain significance (VUS), complicating molecular diagnosis for pulmonary arterial hypertension (PAH) and Hereditary Hemorrhagic Telangiectasia (HHT). Since aberrant ATP binding disrupts downstream SMAD1/5/8 phosphorylation, we employed molecular dynamics ...
Added: May 20, 2026
International Journal of Bifurcation and Chaos in Applied Sciences and Engineering 2026 Vol. 36 No. 09 P. 1–15
In this paper, we report, for the first time, that Extreme Events (EEs) can robustly emerge in autonomous, weakly coupled Bonhoeffer–van der Pol oscillators, challenging the prevailing notion that strong interaction and external drive are necessary for such rare, large-amplitude bursts. Our central finding is a novel dynamical route to EEs: a transition from quasi-periodic torus dynamics to ...
Added: May 20, 2026
Pavlova T., V.M. Shevlyuga (Шевлюга В. М., Applied Surface Science 2026 Vol. 736 P. 166813–166813
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied ...
Added: May 19, 2026
Bezzubov S., Malikov D., Krasnov L. et al., Scientific data 2026 Vol. 13 Article 727
Solubility is a crucial property of organic compounds, impacting their potential applications in synthetic chemistry, materials science and drug design. Moreover, in technological processes mixtures of solvents are often utilized, making the solubility assessment more complicated. Predicting solubility values in mixtures of solvents from a molecular structure can help to address this issue, although a ...
Added: May 19, 2026
Das A., Paul R., Sharma N. et al., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 728 P. 138830
Niobium-doped TiO2 (Nb-TiO2), demonstrates dual functionality as an efficient photocatalyst for dye degradation and a promising photoelectrocatalyst for water oxidation. Nb incorporation via a facile hydrothermal method was confirmed by XRD (Rietveld refinement), XPS, TEM, FT-IR, Raman, and BET analyses, indicating successful lattice doping and structural modification. Photocatalytic dye degradation experiments were conducted using a model ...
Added: May 16, 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
Гущина В. А., Mendeleev Communications 2025 Vol. 35 No. 2 P. 193–195
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are intensively studied for their unique optical properties, though synthesizing single-phase nanoparticles has posed challenges. Detailed synthesis method of CsPbBr3 and Cs4PbBr6 single-phase nanoparticles and their chemical and phase analysis are described. Distinctive optical characteristics, such as photoluminescence, optical band gap and the Urbach tail region, are revealed and explained within the current ...
Added: May 14, 2026
Гущина В. А., Physics of Complex Systems, Russia 2026 Vol. 7 No. 1 P. 3–15
Heterostructures based on ZnO nanorods and CsPbBr3 nanocrystals were investigated for their potential as semiconductor SERS substrates. We found that ZnO morphology governs the efficiency of interfacial energy transfer, leading to enhanced photoluminescence under 390 nm excitation and a noticeable reduction of the bandgap in the composites. Raman analysis revealed a pronounced intensity enhancement and ...
Added: May 14, 2026
Мальцева В. Е., Ananyev I., Sivaev I. et al., Journal of Cluster Science 2025 Vol. 36 No. 5 Article 161
The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one ...
Added: May 13, 2026
Мальцева В. Е., Оскорбин А. А., Журнал общей химии 2023 Т. 93 № 11 С. 1722–1735
С использованием композитных методов квантово-химических расчетов и метода атомизации выполнены расчеты энтальпии образования для тестового набора из 79 соединений с точностью 3.8, 4.5, 4.7 кДж/моль для методов G4, G4MP2, CBS-QB3 соответственно. По результатам статистического анализа отклонений теоретических значений от экспериментальных выявлено присутствие ошибок, возникающих на этапе оптимизации геометрии из-за неучтенных в расчете корреляционных эффектов. Для ...
Added: May 13, 2026
Мальцева В. Е., Ananyev I., Милевская А. В. et al., Теоретические основы химической технологии 2025 Т. 59 № 3 С. 13–22
Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание ...
Added: May 13, 2026
Мальцева В. Е., Ananyev I., Kozhevnikova A. et al., Molecules 2024 Vol. 29 No. 21 Article 5022
A new approach to managing the extraction properties of eutectic solvents based on aliphatic alcohols is proposed. Aliphatic alcohols, when functioning as hydrogen bond donors within a eutectic solvent, significantly enhance the solvent’s efficiency in extracting metal ions. Conversely, when the alcohol acts as a hydrogen bond acceptor, its extraction properties diminish. Molecular modelling reveals ...
Added: May 13, 2026
Садртдинова Г. И., Nifantiev I., Vinogradov A. et al., Russian Chemical Reviews 2025 Vol. 94 No. 9 P. 1 – 55
The reactivity of polar vinyl monomers, unsaturated compounds containing functional groups, depends on the presence or absence of conjugation between the C=C bond and the neighbouring unsaturated moieties or donor heteroatoms. Conjugated polar vinyl monomers (acrylates, vinyl ethers, etc.) (co)polymerize upon free-radical initiation. The reaction is widely used to produce numerous polymer materials that qualitatively differ ...
Added: May 12, 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
Гущина В. А., Russian Journal of Inorganic Chemistry 2024 Vol. 69 No. 6 P. 940–948
Currently, ABX3 nanoparticles (NPs) based on lead halides attract the attention due to their unique optical properties and a wide range of applications. The preparation of NPs with lead as a partial or complete replacement is particularly interesting because of the toxicity of this chemical element and most of its compounds. In this study, we propose a ...
Added: May 6, 2026
Kychkin A., Chernitsin I., Прикладная информатика 2026 № 1(121) С. 40–58
The results of the development of a software microservice embedded in atmospheric air quality monitoring systems to support the identification of industrial pollution sources are presented. The emission and subsequent spread of harmful substances in the lower layers of the atmosphere is dynamic and characterized by high uncertainty due to the specific features of technological ...
Added: April 23, 2026
Krasnov L., Malikov D., Kiseleva M. et al., Journal of Medicinal Chemistry 2026 Vol. 69 No. 8 P. 8838–8851
In this work, we developed a straightforward data-driven approach to predict the cytotoxicity of metal complexes based entirely on their (metal + ligands) composition. To this end, we have manually curated MetalCytoToxDB─a comprehensive experimental database comprising 26,500 IC50 values for 7050 metal complexes against 754 cell lines from 1921 articles. Based on these, machine learning ...
Added: April 23, 2026
Baranov A., Bagryanskaya I., Novikov A. et al., Inorganic Chemistry Communications 2026 Vol. 189 Article 116670
The reaction of copper(I) phenylacetylide [PhC ≡ CCu]n with the 2-pyridylphosphines (tBu2PyP and Ph2PyP) offers a straightforward route to structurally diverse clusters. With tBu2PyP, a trinuclear cluster [Cu3(C ≡ CPh)3(tBu2PyP)3] featuring a Cu3 triangular was isolated. Surprisingly, the reaction of [PhC ≡ CCu]n with Ph2PyP yields two isomeric clusters [Cu4(C ≡ CPh)4(Ph2PyP)4] with tetrahedral or zigzag-arranged Cu4 cores. Upon prolonged storage in acetonitrile, the tetrahedral Cu4 cluster converts to ...
Added: April 22, 2026
Kopoleva E., Sergey A. Tsymbal, Kuchur O. et al., Drug Delivery and Translational Research 2026 P. 1–16
Multidrug resistance (MDR) remains one of the principal challenges in cancer chemotherapy, necessitating new strategies to restore drug efficacy. In this study we developed and characterize a redox-responsive nanoplatform based on trithiocyanuric acid and polyethylene glycol (TTCA-PEG NPs) as a potential tool to overcome MDR and provide a biocompatible delivery system for conventional antitumor drugs. ...
Added: April 20, 2026
Khramtsova E. E., A. S. Novikov, Dmitriev M. V., Russian Journal of Organic Chemistry 2026 Vol. 62 Article 12
The dipolar [3+2]-cycloaddition reactions of 3-aroylpyrrolo[2,1-c][1,4]benzothiazine-1,2,4-triones with diarylnitrones lead to the formation of benzo[b]isoxazolo[5',4':2,3]pyrrolo[1,2-d][1,4]thiazines. The reac- tion proceeds stereoselectively to form exclusively the (2aS*,3R*,5aS*) diastereomers. Density functional theory computations for the model reaction showed that the (2aS*,3R*,5aS*) diastereomers are both kinetically and thermodynamically preferred over the alternative (2aS*,3S*,5aS*) diastereomers. At room temperature in solution, the ...
Added: April 19, 2026
Doronin S., Yury A. Budkov, Current Opinion in Electrochemistry 2026 Vol. 57 Article 101853
The electric double layer (EDL) governs charge distribution at electrode–electrolyte interfaces, controlling reaction kinetics and energy storage performance. This mini review surveys the evolution of EDL theory—from the classical Gouy-Chapman-Stern framework to modern coupled quantum-continuum schemes that integrate electronic structure with statistical mechanics. We show how modified Poisson–Boltzmann (mPB) formu-lations incorporating finite ion size, dielectric ...
Added: April 19, 2026
Makarov D. M., Kalikin N., Gurikov P. et al., Journal of Supercritical Fluids 2026 Vol. 235 Article 106979
Supercritical CO2 (scCO2 ) is an environmentally friendly solvent, but its low polarity limits the solubility of polar compounds. Cosolvents are commonly used to enhance solvation capability, yet comprehensive datadriven studies are scarce. We compiled the largest dataset to date — 4401 experimental solubility records with 22 cosolvents for 93 nonionic solutes, plus 4855 records ...
Added: April 19, 2026
Nikolai N. Kalikin, Petr E. Brandyshev, Yury A. Budkov, Journal of Chemical Physics 2026 Vol. 164 No. 15 Article 154904
This study presents a mean-field theory for zwitterionic polymer solutions confined within attractive slit-like nanopores. Building upon our prior model for self-coacervation [Budkov et al., Soft Matter 19, 3281–3289 (2023)], we demonstrate that strong electrostatic dipole–dipole correlations between monomeric units, coupled with attraction to pore walls, can induce capillary-driven liquid–liquid phase separation inside the pore—a ...
Added: April 18, 2026
Карцев А. И., Сафронов А. А., Радиотехника и электроника 2024 Т. 69 № 10 С. 989–995
The first-principle modeling of two different quasi-two-dimensional phases based on the volume phases Cr2Te3 and CrTe3 is carried out. Structural relaxation of the obtained 2D compounds and their volumetric prototypes was performed within the framework of the density functional method and the projection plane wave method. Magnetic anisotropy in various crystallographic planes of quasi-two-dimensional structures and corresponding ...
Added: March 17, 2026