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Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field
Chemistry of Materials. 2024. Vol. 36. No. 6. P. 2898–2906.
Grain boundaries (GBs) play an important role in determining optoelectronic properties of perovskites, requiring an atomistic understanding of the underlying mechanisms. Strain engineering is recently employed in perovskite solar cells, providing a novel perspective on the role of perovskite GBs. Here, we theoretically investigate the impact of axial strain on the geometric and electronic properties of a common CsPbBr3 GB. We develop a machine learning
force field and perform ab initio calculations to analyze the behavior of GB models with different axial strain on a nanosecond timescale. Our results demonstrate that compressing the GB efficiently suppresses structural fluctuations and eliminates trap states originating from large-scale distortions. The GB becomes more amorphous under compressive strain, which makes the relationship between electronic structure and axial strain non-monotonic. These results can help clarify conflicts in perovskite GB experiments.
Publication based on the results of:
Dvoynikova A., Verkholyak O., Karpov A., CEUR Workshop Proceedings 2020 Vol. 2552 P. 8–21
The sentiment analysis of text is one of the important tasks in the field of natural language processing. It is used in different areas. Despite the variety of existing methods, the systems of sentiment analysis of Russian-language texts give low accuracy compared to English-language ones. The article discusses basic methods for identifying emotions in text ...
Added: April 24, 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
Novikov A., Inorganic Chemistry Communications 2026 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
Novikov A., 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
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
Kalikin N., Брандышев П. Е., Budkov Y., Journal of Chemical Physics 2026 Vol. 164 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
Metlina D., Metlin M., Korshunov V. et al., Dalton Transactions 2025 Vol. 54 No. 9 P. 3812–3826
We synthesized and investigated a new series of Sm3+ 1,3-diketonate complexes with CnF2n+1-homologous thiophene-containing ligands. A clear correlation was found between the number of fluorine atoms in the 1,3-diketone's carbon chain and the luminescent properties of the samarium(III) complexes. The ligand modification method employed facilitates targeted and significant enhancements in the photoluminescence quantum yield (PLQY). ...
Added: March 24, 2026
Polikovskiy T., Gontcharenko V., Korshunov V. et al., Materials Chemistry Frontiers 2025 Vol. 9 No. 23 P. 3443–3459
Conventional thermal sensors often face limitations due to their reliance on direct contact and restricted measurement ranges, leading to the emergence of novel techniques like luminescence thermometry. However, sensitivity of luminescent thermometers is limited by the only used Boltzmann-based Mott–Seitz model, which is imperfect. To overcome this, we complemented Mott–Seitz model applying machine learning algorithms, ...
Added: March 24, 2026
Cham: Springer, 2026.
This book delivers actionable insights through 21 peer-reviewed chapters featuring new methods, models, and applications based on computational intelligence. Discover cutting-edge tools to support smart, efficient decision-making in complex, real-world scenarios. Organized into three parts—prescriptive analytics, soft computing models, and practical case studies—it spans domains such as healthcare, energy, mobility, finance, and public services. Readers ...
Added: March 17, 2026
Chowde Gowda C., Alexey Kartsev, Tiwari N. et al., Small 2024 Vol. 20 No. 47 Article 2405197
A vast majority of electrical devices have integrated magnetic units, which generate constant magnetic fields with noticeable vibrations. The majority of existing nanogenerators acquire energy through friction/mechanical forces and most of these instances overlook acoustic vibrations and magnetic fields. Magnetic two-dimensional (2D) tellurides present a wide range of possibilities for devising a potential flexible energy ...
Added: March 16, 2026
Chowde Gowda C., Alexey Kartsev, Tiwari N. et al., Journal of Materials Chemistry C 2024 Vol. 12 No. 46 P. 18691–18703
Two-dimensional (2D) chromium telluride Cr2Te3 exhibits strong ferromagnetic ordering with high coercivity at low temperatures and paramagnetic behavior when approaching room temperature. The spin states of monolayer Cr2Te3 show ferromagnetic ordering in the ground state. In situ Raman analysis reveals a reversible structure transformation and hence proves ferromagnetic to paramagnetic transition during low-temperature heating cycles (0–25 °C). The magnetic ...
Added: March 16, 2026
Xu Z., Guo Z., Zhang P. et al., Journal of Materials Chemistry A 2025 Vol. 13 No. 41 P. 35284–35291
GeTe is a promising mid-temperature thermoelectric material that exhibits excellent thermoelectric performance. However, the rhombohedral-to-cubic phase transition occurring near 700 K causes a change in the coefficient of thermal expansion, leading to internal stresses in the device and affecting its working efficiency. In this work, we reported the alloying of Ge0.81Mn0.15Bi0.04Te with AgSbTe2 to further reduce ...
Added: March 16, 2026
Лебедев И. С., Кудрявцев А. В., Карцев А. И. et al., Журнал радиоэлектроники 2025 № 11 Статья 30
n this paper, the effect of doping on the electronic and magnetic properties of a monolayer compound Cr(ClxF1-x)3 is studied based on a first-principles calculation. The densities of electronic states, the values of the band gap, the constants of the crystal lattice and the difference in total energies for ferromagnetic and antiferromagnetic configurations at different mutual ...
Added: March 16, 2026
Shchetinin I., Nikolenko P., Nizamov T. et al., Ceramics International 2026 Vol. 52 No. 3 P. 3500–3511
In this work, we comprehensively investigated the influence of Indium doping on the structure, magnetic and functional properties of strontium M-type hexaferrites SrFe12-xInxO19 nanoparticles (where x = 1.7, 1.8, 2.0). Colloidally stable SrFe12-xInxO19 nanoparticles (∼10 nm) were synthesized using a combination of the citrate method and high-energy ball milling. We demonstrate that doping reduces both the specific saturation magnetization and, ...
Added: March 16, 2026
Starkov V., Gosteva E., Alexey Kartsev et al., Molecules 2026 Vol. 31 No. 3 Article 499
This paper demonstrates the results of constructive technological research on the development of a catalyst with a Ni/PSi@Pt structure. This catalyst eliminates the use of gold in the structure of μ-FC electrodes. This work uses the main technological solutions for the formation of a gold-containing “core–shell” structure on the inner surface of pores. Comparative data ...
Added: March 16, 2026
Ilin E., Frolov N., Seferyan M. et al., Bioorganic Chemistry 2025 Vol. 167 Article 109175
The ongoing rise of resistant bacterial pathogens poses a significant threat to current antibacterials' effectiveness putting millions of people's lives at risk. However, modern machine learning (ML) tools promise to tip the scales in the never-ending development of antimicrobial agents' pipelines. Herein we present a novel approach for quaternary ammonium compounds (QACs) antibacterial activity prediction ...
Added: March 16, 2026
Шайдулин А. Т., Orlovskaya E., Popov A. et al., Journal of Nanoparticle Research 2025 Vol. 27 Article 320
Nanoparticles (NPs) exhibiting X-ray excited UV-C luminescence can be used in radia tion therapy to deactivate cancer cells through pho tochemical reactions of DNA with UV-C quanta. Colloidal solutions of monoclinic La1−xPrxPO4 NPs (x = 0.01–0.3), luminescent in the UV-C range (220–280 nm), with different morphologies, from nanofiber (diameter and length not larger than 15 and ...
Added: March 13, 2026
Kiselev G., Prokhorov A., Journal of Mathematical Sciences. Vol. 295, No. 2, December, 2025. Mathematical Modeling and AI for Traffic Flows on Networks and Related Topics 2025 No. 295 P. 185–196
We study the problem of estimating the population and workplaces in a given area using open data sources and machine learning algorithms for automation and improvement of quality and accuracy of the transport demand calculation in transport modeling.
Bibliography: 6 titles. Illustrations: 7 figures. ...
Added: March 12, 2026
Chinaud-Chaix C., Marchenko N., Fernique Т. C. et al., New Journal of Chemistry 2023 Vol. 47 No. 15 P. 7014–7025
Two-dimensional (2D) self-assembly (SA) is an efficient strategy to organize building blocks in a simple and efficient way. Actually, different communities of chemists or physicists use 2D SA, with different systems at different scales: molecules, nanoobjects, micron-sized colloidal particles, and even millimetric plastic shapes. Although, the cases of study and the perspectives are different, general ...
Added: March 11, 2026
Козин С. В., Кравцов А. А., Киндоп В. Н. et al., Журнал неорганической химии 2025 Т. 70 № 2 С. 191–200
В результате взаимодействия 4-оксо-4H-пиран-2,6-дикарбоновой (хелидоновой) кислоты с ацетатом магния было получено сокристаллическое соединение - хелидонат магния. Изучение процесса термоокислительной деструкции хелидоната магния показало, что его дегидратация осуществляется в два этапа, а термодеструкция органической части сопровождается ярко выраженными тепловыми эффектами. В структуре хелидоната магния вокруг катиона магния имеется как внутренняя, так и внешняя координационная сфера. Во ...
Added: March 10, 2026
Taye B., Bi Z., Zhilenkov A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 2 P. 685–690
Interfacial defects remain a key limitation of the performance of perovskite solar cells (PSCs). Using first-principles density functional theory (DFT) and SCAPS-1D device simulations, we examine how sulfonate and primary amine salts can jointly passivate the SnO2/perovskite buried interface. The sulfonate group forms strong S–O–Sn bonds with surface Sn atoms, while the ammonium cation anchors ...
Added: December 29, 2025
Mikhail R. Samatov, Liu D., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 51 P. 13068–13074
Ion migration at grain boundaries (GBs) is a key issue leading to the performance degradation of metal halide perovskites (MHPs). Given the weak lattice interactions, the properties of MHPs are highly sensitive to external strain, which is inevitable in practical applications. Nevertheless, a fundamental understanding of the GB behavior under strain is still lacking. Using ...
Added: December 20, 2025
Springer, 2025.
This volume gathers the peer-reviewed proceedings of the Fifth France's International Conference on Complex Systems (FRCCS 2025), held in Bordeaux, France. FRCCS has become a key interdisciplinary venue for researchers and practitioners exploring the theory, modeling, and applications of complex systems.
The book covers a broad range of topics, including network science, dynamical systems, data mining, ...
Added: December 8, 2025