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Synthesis, X-ray and DFT Studies of 6-halo-3-(hydroxymethyl)cinnolin-4(1H)-ones
Chemistry Of Heterocyclic Compounds. 2022. Vol. 58. No. 8. P. 432–437.
The Richter cyclization was used for the synthesis of 6-halo-3-(hydroxymethyl)cinnolin-4(1H)-ones. X-ray analysis revealed that these compounds exist as dimers in their crystal state, wherein two molecules are linked by intermolecular double and bifurcated hydrogen bonds that can explain their low solubility. Theoretical study of bifurcated hydrogen bonds responsible for the dimerization was carried out by DFT calculations as well as by topological analysis of the electron density distribution within the framework of Bader's theory.
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English
Joulitov A.K., Lomazova I.A., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 4(2) P. 215–224
In process mining, DFG (Directly-Follows Graph) models are popular due to their simplicity and clarity. However, if a process is acyclic but contains concurrent events, standard algorithms for discovering DFG models can generate "fake" cycles that do not actually exist in the event log. These cycles hinder the analysis of information processes, significantly reducing the ...
Added: September 24, 2026
Добрина Д. Н., Nesterenko A., Прикладная дискретная математика. Приложение 2026 № 19 С. 151–159
Работа содержит результаты формального анализа криптографических механизмов, входящих в состав проекта методических рекомендаций «Защищенный универсальный протокол передачи данных и управления микросхемой интеллектуальной карты» (протокол SECUNDA). Получена формальная модель и перечень трудноразрешимых математических задач, трудоёмкостью решения которых можно оценить стойкость используемых криптографических механизмов. ...
Added: September 24, 2026
I.I. Sergeev, I.A. Lomazova, Modeling and Analysis of Information Systems 2026 Vol. 33 No. 3 P. 394–419
Object-centric process mining has emerged as a powerful paradigm for analyzing event data involving multiple interacting business objects. Existing discovery techniques often rely on object-centric Petri nets with fixed arc multiplicities, limiting their ability to represent parametric resource consumption and production patterns and to capture quantitative dependencies between interacting object types. In this paper, we ...
Added: September 24, 2026
Budkov Y., Kiselev M. G., Journal of Chemical Physics 2026 Vol. 165 No. 12 Article 124508
We develop a three-mode statistical-mechanical theory for a two-conformer
solute in a near-critical solvent. A compressible lattice model with
vacancies yields the Gaussian free-energy functional for a critical conserved
density, an orthogonal noncritical conserved mode, and the local conformer
fraction. Their couplings follow from packing and cohesive interactions,
rather than being introduced phenomenologically. Kawasaki transport of the
two conserved fields and ...
Added: September 24, 2026
Yurova P., Stenina I., Yaroslavtsev A. B., Membranes and Membrane Technologies 2026 Vol. 8 No. 1 P. 1–8
In this work, the effect of applying layers of polyethyleneimines with different molecular weights
(1300 and 25000 Da), polystyrene sulfonic acid or sodium polyacrylate on the surface of the heterogeneous
membrane MK-40 on the selectivity to singly charged ions was investigated. It is shown that the modification
leads to an increase in the selectivity coefficients P(Na+/Ca2+) and P(Li+/Mg2+), ...
Added: September 24, 2026
Ivan Bulychev, Savchenko A., AI 2026 Vol. 7 No. 9 Article 380
Recent advances in large language model (LLM) agents have shown promise for autonomous decision-making in recommender systems. However, existing approaches suffer from two fundamental limitations: flat agent memories that conflate different information modalities and prohibitive computational costs that prevent scaling beyond a few hundred users. We propose Hybrid-GraphRAG, a recommender system that integrates hierarchical agent ...
Added: September 24, 2026
Snegirev A., Sychev S., Futures 2026 Vol. 183 P. 1–22
This study addresses the systemic identification and categorization of risks associated with AI development, arising from tensions between technological evolution and institutional, infrastructural, and economic contexts. Drawing on a constructionist methodology, we interpret technological risks as constitutive elements of expert communities' images of the future. Through in-depth interviews with 100 AI experts, proportionally representing corporate, ...
Added: September 23, 2026
Parshakov P., Paklina S., International Journal of Human-Computer Interaction 2026 P. 1–17
This study examines how emotional tone shapes user preference in human–large language model (LLM) interaction. Drawing on the Computers as Social Actors framework, we treat conversational AI as a social communicator whose affective cues influence user judgments. Using large-scale pairwise preference data from LMSYS Chatbot Arena, we model emotional tone through the Valence–Arousal–Dominance framework and ...
Added: September 23, 2026
Andrabi U., Wadood E., Ojha S. K. et al., IEEE Access 2026 Vol. 14 P. 103358–103375
The emergence of 5G networks, aimed at accommodating diverse service requirements such as enhanced Mobile Broadband (eMBB), Ultra-Reliable Low-Latency Communication (URLLC), and massive Machine-Type Communication (mMTC), has presented significant challenges in radio resource management and network slicing. In dynamic heterogeneous network systems, traditional heuristics and mathematical programming methods find it challenging to attain scalable multi-objective ...
Added: September 23, 2026
Paklina S., Parshakov P., Elena Rapoport, Scientometrics 2026 P. 1–26
Generative artificial intelligence has become a routine part of academic writing. While much of the debate has focused on questions of integrity and authorship, less attention has been paid to how AI-assisted writing may affect research evaluation itself. This paper asks a straightforward but important question: does the use of LLMs in academic writing change ...
Added: September 23, 2026
Diachkova E., Nikulin D., Кубкин Я. В. et al., American Journal of Respiratory and Critical Care Medicine 2026 Vol. 212
Accurate classification of a patient with pulmonary hypertension (PH) into one of five groups is fundamental for appropriate disease management strategies. The time from disease onset to correct diagnosis is unacceptably long in many cases. Chronic thromboembolic pulmonary hypertension (CTEPH) develops as a consequence of venous thromboemboli, resulting in a more pronounced hereditary predisposition to ...
Added: September 23, 2026
Xu Y., Ryabov F., Alexandrov I. et al., USA 2026 Vol. 6 No. 8 Article 101324
Центромеры обеспечивают расхождение хромосом, однако организацию их хроматина в пределах повторяющейся альфа-сателлитной ДНК долгое время было трудно изучать. Для решения этой задачи мы создали гаплотип-разрешённые аннотации сателлитной ДНК для полной диплоидной сборки генома человека T2T-HG002. Затем с помощью метода направленного метилирования с секвенированием длинных прочтений (DiMeLo-seq) мы картировали центромерный белок A (CENP-A), модификацию H3K9me3 и ...
Added: September 23, 2026
Hebbar P., Ryabov F., Alexandrov I. et al., Cell 2026 Vol. 189 P. 4891–4908.e12
The common marmoset is a New World monkey widely used to study primate evolution and human disease. We present a telomere-to-telomere (T2T) reference assembly for the species, plus three near-T2T haplotypes. These resolve previously inaccessible regions, including the centromeres, sex chromosomes, subterminal satellites, acrocentric chromosomes, and the major histocompatibility complex (MHC). We find marmoset centromeres ...
Added: September 23, 2026
Kertesz-Farkas A., Acquaye F. L., Journal of Proteome Research 2026 Vol. 25 P. 3764–3768
Ultimately, most tandem mass spectrometry (MS/MS) proteomics experiments aim to not just detect but also quantify the proteins in a given complex sample. Here, we describe an extension to the Crux MS/MS analysis toolkit to enable label-free quantification of peptides. We demonstrate that Crux’s new quantification command, which is modeled after the algorithms implemented in ...
Added: September 23, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 12 Article 124105
Exact theories of electrolyte structure must satisfy the nonlocal constraints imposed by electrostatic screening, yet these constraints are most commonly formulated only for homogeneous bulk systems and at the level of two-point correlations. Here, we develop a unified field-theoretic framework that extends them to general inhomogeneous ionic fluids and nonlinear charge correlations. Using a standard ...
Added: September 22, 2026
Maddalena L., Yildiz B., Del Vecchio Blanco F. et al., Risk Analysis 2026 Vol. 46 No. 4 P. 1–26
Heated tobacco products (HTPs) are marketed as alternatives to conventional cigarettes with a potential reduced risk profile. Yet, their actual impact on cancer and noncancer disease risk remains uncertain and requires rigorous quantitative assessment. In this study, we develop a unified and transparent computational framework for toxicological risk assessment of HTPs, integrating chemical emissions data ...
Added: September 22, 2026
Aleksei Samarin, Alexander Savelev, Aleksei Toropov et al., Pattern Recognition and Image Analysis 2024 Vol. 34 No. 3 P. 855–862
Tasks related to the automation of medical data processing are becoming more urgent. Particular attention is paid to systems for monitoring and analyzing human physiological parameters. Such systems often use specialized sensors to capture biomedical images, such as infrared cameras. This article describes our study of the problem of segmenting the eye pupil and iris ...
Added: September 21, 2026
Lukacheva S., Zakharova E., Makhaneva A. et al., Journal of Solid State Chemistry 2025 Vol. 345 Article 125223
A new gallium-rich intermetallic Ti2-xNi3Ga9 was synthesized by high-temperature techniques as bulk samples and single crystals. The composition and structure of the compound were established by a combination of single-crystal and powder X-ray analysis and energy-dispersive X-ray spectroscopy. The obtained intermetallic compound crystallizes in its own structure type and has a narrow homogeneous region of ...
Added: February 23, 2026
Pankov R., Prima D., Kostyukovich A. et al., Dalton Transactions 2023 Vol. 52 No. 13 P. 4122–4135
Pd/NHC complexes (NHCs – N-heterocyclic carbenes) with electron-withdrawing halogen groups were prepared by developing an optimized synthetic procedure to access imidazolium salts and the corresponding metal complexes. Structural X-ray analysis and computational studies have been carried out to evaluate the effect of halogen and CF3 substituents on the Pd–NHC bond and have provided insight into ...
Added: February 14, 2024
Astakhov A., Chernenko A., Kutyrev V. et al., Inorganic Chemistry Frontiers 2023 Vol. 10 No. 1 P. 218–239
C-Amino-1,2,4-triazoles are challenging polynitrogen substrates for metal-catalyzed arylation due to their multidentate character, enhanced coordinating ability and decreased nucleophilicity of the amino group. In the present study, the Buchwald–Hartwig cross-coupling of diverse 3(5)-amino-1,2,4-triazoles with aryl chlorides and bromides delivering (hetero)arylamino-1,2,4-triazoles in good-to-excellent yields under Pd/NHC catalysis was developed. The use of Pd complexes with bulky ...
Added: February 14, 2024
Yartys V., Berezovets V., Vajeeston P. et al., Acta Materialia 2023 Vol. 244 Article 118549
Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal–hydrogen interactions remain however ...
Added: February 13, 2024
Derkach K., Maxim A. Gureev, Babushkina A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 5 Article 4498
Dual inhibitors of protein phosphotyrosine phosphatase 1B (PTP1B)/T-cell protein phosphotyrosine phosphatase (TC-PTP) based on the 3-(hydroxymethyl)-4-oxo-1,4-dihydrocinnoline scaffold have been identified. Their dual affinity to both enzymes has been thoroughly corroborated by in silico modeling experiments. The compounds have been profiled in vivo for their effects on body weight and food intake in obese rats. Likewise, ...
Added: February 1, 2024
Стройлов В. С., Панова М. А., Toukach P., International Journal of Molecular Sciences 2020 Vol. 21 No. 20 Article 7626
Six empirical force fields were tested for applicability to calculations for automated carbohydrate database filling. They were probed on eleven disaccharide molecules containing representative structural features from widespread classes of carbohydrates. The accuracy of each method was queried by predictions of nuclear Overhauser effects (NOEs) from conformational ensembles obtained from 50 to 100 ns molecular ...
Added: January 31, 2022
Klyukin I., Novikov A., Zhdanov A. et al., Polyhedron 2020 Vol. 187 Article 114682
This study is focused on the structure, bonding, and reactivity analysis of the derivatives of closo-borate anions [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3). The phenomena of B–C bonding interactions in the [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) have been theoretically studied by using ...
Added: December 6, 2021