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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.
Association for Computational Linguistics, 2026.
19th Conference of the European Chapter of the Association for Computational Linguistics, Workshop on Linguistic Analysis for Health (2026) ...
Added: August 19, 2026
Vlasenko D., Saranskaia I., Zakharov D., European Physical Journal: Special Topics 2026 P. 1–16
Hypergraphs provide a natural framework for representing neurophysiological interactions distributed across sets of sensors. A key methodological question is how hyperedges should be defined from frequency-resolved electroencephalography/magnetoencephalography (EEG/MEG) data. We demonstrate a construction strategy in which hyperedges are obtained from canonical coherence (caCOH), an extension of coherence that estimates coupling between multidimensional signal spaces. To ...
Added: August 18, 2026
Moshkin A., Fedorov M., Arlazarov V. et al., Algorithms 2026 Vol. 19 No. 7 Article 523
Artificial intelligence (AI) technologies, which are being actively developed in modern medicine today, increase the speed and quality of patient care. This article mainly seeks to demonstrate the use of various options of computer analysis of clinical images to solve practical problems of increasing the efficiency of routine diagnostics using retrospective analysis, as well as ...
Added: August 17, 2026
CHEN Y., Howlett R. J., Tanaka S. et al., Springer, 2026.
The Smart Innovation, Systems and Technologies book series encompasses the topics of knowledge, intelligence, innovation and sustainability. The aim of the series is to make available a platform for the publication of books on all aspects of single and multi-disciplinary research on these themes in order to make the latest results available in a readily-accessible ...
Added: August 16, 2026
Yu Z., Wang J., Wang Z. et al., Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2026 Vol. 384 P. 1–16
The integration of data-driven and knowledge-driven approaches in generative geospatial modelling (GGM) is often hindered by their mathematical incompatibilities. Here, we propose a geometric algebra (GA)-based framework that employs a unified multi-vector representation to fuse heterogeneous data and diverse knowledge. The framework facilitates structured reasoning and hypothesis generation through a task-adaptable, five-stage cycle: representation, reasoning, ...
Added: August 13, 2026
Cham: Springer, 2026.
This book constitutes the proceedings of the 10th International Workshop Empowering Novel Geometric Algebra for Graphics and Engineering, ENGAGE 2025, held in conjunction with Computer Graphics International conference, CGI 2025, in Hong Kong, China, on July 14, 2025.
The 14 full papers included in this volume were carefully reviewed and selected from 16 submissions. The papers ...
Added: August 13, 2026
Ratnikov F., European Physical Journal: Special Topics 2026 P. 1–10
EEG recordings are often affected by the loss or corruption of individual channels due to electrode detachment, poor scalp contact, or external interference. Such channels must be accurately reconstructed before further analysis. In this study, we investigate Next-Generation Reservoir Computing (NG-RC) as a data-driven approach for reconstructing corrupted EEG channels and compare its performance with ...
Added: August 12, 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
Minets M., Krasnozhenov G., Trofimova E. et al., PeerJ Computer Science 2026 Vol. 12 Article e4063
This article presents CAD2TechSpec, a novel framework for automating design processes within computer-aided design (CAD) systems by leveraging multimodal large language models (LLMs). The framework enables the analysis and generation of detailed design specifications, including the automated creation of machining process plans. Our system architecture combines 3D model rendering, dimensionality reduction techniques, and the capabilities ...
Added: August 12, 2026
Мизинов П. В., Journal of Computer Virology and Hacking Techniques 2023 No. 20 P. 383–396
Biometric vein recognition systems are vulnerable to presentation attacks. Traditionally, researchers have used a near-infrared (NIR) drawing of the user’s vascular bed to create a presentation attack instrument (PAI). This paper investigates the feasibility of using free software to capture a venous pattern of the hand without NIR under normal lighting conditions and to create ...
Added: August 11, 2026
Trubochkina N. K., М.: Издательство «Юрайт», 2026.
This textbook is designed to develop students' holistic understanding of modern production processes and methods for their analysis and management using machine learning technologies. In the context of the fourth industrial revolution, where traditional engineering disciplines are inextricably intertwined with intelligent data processing methods, there is a growing need for specialists capable of integrating knowledge ...
Added: August 8, 2026
Фирсанова В. И., ACM, 2026.
The inclusion of autistic people can be augmented by a mobile app that provides information without a human mediator making information perception more liberating for people in the spectrum. This paper is an overview of a doctoral work dedicated to the development of a web-based mobile tool for supporting the inclusion of people on the ...
Added: August 4, 2026
Фирсанова В. И., Хлусова Я. К., CEUR Workshop Proceedings, 2025.
Knowledge graphs are widely used in Retrieval Augmented Generation (RAG) and Explainable AI (XAI), since they can illustrate semantic relationships generated by Large Language Models (LLMs). Recent studies focus on generating knowledge graphs from unstructured data to improve RAG performance; however, they do not explain the underlying graph structure. The analysis of synthetic graphs behind ...
Added: August 4, 2026
Belomestny D., Gasnikov A., Gladin E. et al., Russian Mathematical Surveys 2026 Vol. 81 No. 4(490) P. 3–90
Reinforcement learning (RL) is increasingly grounded in tools from probability, optimization, and operator theory. This survey organizes the mathematical structures that underpin the design and analysis of modern algorithms in RL. We begin from Markov decision processes (MDPs) and the Bellman operators, emphasizing contraction mappings, monotonicity, and fixed-point theory that yield convergence guarantees and rates ...
Added: August 3, 2026
Chepovskiy A., М.: Мастерская Печати Идей, 2026.
The textbook presents methods and algoгithms for automatic analysis
of соrроrа of texts in natural languages. It is intended fоr sfudenБ of
methods of processing texts in паtчrаl languages and creating training
arays of texts.
Fоr students, graduate students and researchers studying methods
of computational linguistics and word processing. ...
Added: August 1, 2026
Ponomarenko A., / Series Computer Science "arxiv.org". 2025.
This paper addresses the challenge of merging hierarchical navigable small world (HNSW) graphs, a critical operation for distributed systems, incremental indexing, and database compaction. We propose three algorithms for this task: Naive Graph Merge (NGM), Intra Graph Traversal Merge (IGTM), and Cross Graph Traversal Merge (CGTM). These algorithms differ in their approach to vertex selection ...
Added: July 30, 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