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On the relationship between the strength of bonding between topological atoms and the exchange-correlation energy
International Journal of Quantum Chemistry. 2023. Vol. 123. No. 9. Article e27082.
Aleksei A. Anisimov, Ivan V. Ananyev
The titled relationship is considered in this paper in terms of the (de)localization phenomenon and its emanation in the positional coordinate space. The similarity between the strength of bonding of a topological atom (in the sense of the population of the corresponding atomic surface) and the delocalization index is discussed. Based on the hypervirial theorem, a scalar one-particle field is suggested to visualize the consequences of (de)localization for the formation of bonding.
Савченко В. В., Savchenko L., Измерительная техника 2026 Т. 75 № 3 С. 105–113
Within the framework of a current area of research in the field of speech acoustics – non-invasive analysis of speech
production processes – the acute problem of insufficient accuracy of parametric methods for coding a turbulent (noise) type voice source is considered. In order to overcome this problem, a method for coding a sound source with increased ...
Added: September 11, 2026
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
Фирсанова В. И., Journal of Mathematical Sciences 2024 Vol. 285 No. 1 P. 112–125
Text-to-image models use user-generated prompts to produce images. Such text-to-image models as DALL-E 2, Imagen, Stable Diffusion, and Midjourney can generate photorealistic or similar to human-drawn images. Apart from imitating human art, large text-to-image models have learned to produce combinations of pixels reminiscent of captions in natural languages. For example, a generated image might contain ...
Added: September 9, 2026
Фирсанова В. И., Человек: образ и сущность. Гуманитарные аспекты 2025 Vol. 2 No. 62 P. 203–214
Abstract. The paper highlights prompt engineering in academic setting to reduce plagiarism and increase students' interest. The research problem is the lack of a unified methodology for using artificial intelligence in education. The paper aims to create a generative artificial intelligence user interface, the Virtual Teaching Assistant. Teachers were interviewed, the first collection of presets ...
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
Вохминцев И. В., Вестник международных организаций: образование, наука, новая экономика 2026 Т. 21 № 2
The EAEU and the CSTO are Russia’s principal regional international organisations. Understanding, assessing, and analysing the foreign-policy positions of the countries that belong to them is a matter of the state’s national interests. This determines the purpose of the study: to identify the level and the form of cohesion in the voting of EAEU and ...
Added: September 7, 2026
Alshanskaia E., Portnova G., Liaukovich K. et al., Frontiers in Neuroscience 2024 Vol. 18
Added: September 7, 2026
Зуенко Д. О., Trofimova E., Хайдарова И., IEEE Access 2026 Vol. 14 P. 121339–121357
Oil spill segmentation in Synthetic Aperture Radar (SAR) images is limited by noisy annotations in publicly available datasets and by architectural choices that interact with label quality in opposing directions. First, we introduce a manually refined version of the Deep-SAR Oil Spill (SOS) dataset, in which 36.25% of masks are corrected for false positives, missed ...
Added: September 7, 2026
Kelbert M., Statistics 2026 Vol. 60
We present variational representations for the weighted divergencies
and exponential error function, and discuss implications for the
statistical inference and entropic optimal transport. ...
Added: September 7, 2026
Неверов В. Д., Красавин А. В., Vagov A. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 113 P. 1–6
We develop a neural network approach to solve the self-consistent Bogoliubov-de Gennes equations in strongly disordered s-wave superconductors. The method accurately reproduces inhomogeneous gap distributions and generalizes to system sizes far larger than those used in training. It reduces computational scaling from O(N6 ) to O(N2), enabling quantitative analysis of percolation phenomena and the superconductor-insulator ...
Added: September 5, 2026
Sheshukova M., Durmus A., Khusainov M. et al., Statistics 2026 P. 1–25
In this paper, we consider the problem of Gaussian approximation for the online linear regression task. We derive the corresponding rates for the setting of a constant stepsize and study the explicit dependence of the convergence rate on the problem dimension d and quantities related to the design matrix. When the number of iterations n is known in advance, ...
Added: September 4, 2026
Proceedings of Machine Learning Research , 2026.
Added: September 4, 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
Khodadoust J., Kulikova S., Khodadoust F., Biomedical Signal Processing and Control 2027 Vol. 129 P. 111284–111284
Acute ischemic stroke (AIS) analysis from two-dimensional (2D) clinical imaging is hindered by uncontrolled slice tilt and geometric inconsistencies that violate the assumptions of pose-agnostic deep learning (DL) models. This paper proposes a unified geometry-aware, frequency-domain framework for tilted slice localization and ischemic stroke segmentation that explicitly decouples pose estimation from lesion analysis. The method ...
Added: September 2, 2026
Zheltukhin V. S., Kiselev G. B., A. Yu. Shemakhin et al., High Energy Chemistry 2025 Vol. 59 No. 2 P. 207–214
A non-invasive voltage standing wave ratio (VSWR) method for electron density measurement in
the surface layer of mercury plasma glow discharge is studied. The method is based on determination of resonant frequencies between the plasma layer and the radio frequency signal by the unit standing wave ratio
(SWR) combined with the calculation of the dielectric permittivity and ...
Added: February 25, 2026
Romanenko A., Ivan V. Ananyev, Structural Chemistry 2025 Vol. 36 P. 1649–1666
Intermolecular interactions play a pivotal role in chemical processes such as catalysis, crystal formation, and drug-protein complexation. The Quantum Theory of Atoms in Molecules (QTAIM) provides a robust framework for analyzing these inter actions through topological descriptors of electron density. However, the computational cost of obtaining accurate electron density distributions for large systems remains a ...
Added: February 10, 2026
Makhaneva A. Y., Zakharova E., Nesterenko S. et al., Journal of Solid State Chemistry 2023 Vol. 322 Article 123969
Mixed calcium-platinum phosphide CaPt4P6 was synthesized using flux-assisted high-temperature ampoule
technique. According to single-crystal XRD data it crystallizes in the monoclinic space group C2/c with Z ¼ 4 (a ¼
8.1361(3) Å, b ¼ 7.9489(3) Å, c ¼ 11.3803(5) Å, β ¼ 90.860(2)o, R1 ¼ 0.0240, wR2 ¼ 0.0618) and belongs to the
BaPt4As6 structure type, the structure ...
Added: October 23, 2023
Aleksei A. Anisimov, Ivan V. Ananyev, Journal of Chemical Physics 2023 Vol. 159 No. 12 Article 124113
A new approach for obtaining interacting quantum atoms-defined components of binding energy of intermolecular interactions, which bypasses the use of standard six-dimensional integrals and two-particle reduced density matrix (2-RDM) reconstruction, is proposed. To examine this approach, three datasets calculated within the density functional theory framework using the def2-TZVP basis have been explored. The first two, ...
Added: October 7, 2023
Karnoukhova V., Fedyanin I., Dubasova E. et al., Mendeleev Communications 2023 Vol. 33 No. 3 P. 353–356
It is shown that the electronic virial-based correlation should be used to estimate bonding contributions to the rigidity of molecular vibrations in crystals. ...
Added: October 7, 2023
Poepperl P., Doggen E. V., Karcher J. F. et al., Annals of Physics 2021 Vol. 435 No. Pt.1 P. 168486-1–168486-35
We explore dynamics of disordered and quasi-periodic interacting lattice models using a self-consistent time-dependent Hartree–Fock (TDHF) approximation, accessing both large systems (up to sites) and very long times (up to ). We find that, in the limit, the many-body localization (MBL) is always destroyed within the TDHF approximation. At the same time, this approximation provides ...
Added: December 7, 2022
Anisimov A. A., Ananyev I., Journal of Computational Chemistry 2020 Vol. 41 No. 25 P. 2213–2222
The potential relations between the measure of topological interatomic bonding—integrals of electron density with respect to internuclear axis over the corresponding quantum theory of atoms in molecules (QTAIM)‐defined interatomic surface (IAS)—and interatomic exchange‐correlation contributions from the interacting quantum atoms approach are discussed. The quantum chemical computations of 38 equilibrium diatomic systems at different levels of ...
Added: August 11, 2020
Ananyev I., Дмитриенко А., Карноухова В. et al., Journal of Physical Chemistry A 2017 Vol. 121 No. 23 P. 4517–4522
Strength of interaction between Baders atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction. The set containing 53 atomic aggregate and covering all range of interaction strength (from van der Waals interactions to triple covalent bonds) was calculated by DFT and perturbation theory ...
Added: October 4, 2019