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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.
Language:
English
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
Lucas J., Hebbar P., Ryabov F. et al., / Series 10.64898/2026.07.21.739710 "10.64898/2026.07.21.739710". 2026.
A pangenome reference overcomes the inherent limitation of any individual reference genome by integrating the variation present in a population. We present the Human Pangenome Reference Consortium’s (HPRC) Release 2 (HPRC2), an openly available, second phase pangenome that is an approximately fivefold expansion in genome number over HPRC Release 1 (HPRC1) and measurable improvement in ...
Added: August 10, 2026
Sandlerskiy R., Elsevier USA, 2026.
Encyclopedia of Ecology, Third Edition, Four Volume Set - with over 300 chapters - once again provides a comprehensive reference work covering the current ideas and practices in ecology.
Ecology is the ideal field for studying complex, adaptive, and self-organizing systems and by observing and understanding ecosystems, it provides valuable insights into creating sustainable systems. This knowledge is ...
Added: August 9, 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
Dadinova L., Petoukhov M., Mozhaev A. et al., Crystallography Reports 2026 Vol. 71 P. 52–58
Bacterial chromosomes are tightly packed in the cells due to interactions with specific nucleoid-associated proteins. Among them, the IHF protein draws attention due to its presumed influence on intracellular crystallization processes, leading to bacterial resistance to drugs. The crystal structure of the IHF heterodimer is known only in complex with a short DNA fragment, whereas ...
Added: August 6, 2026
Radygina A., Kulikova S., Herald of the Russian Academy of Sciences 2025 Vol. 95 No. 6 P. 963–970
Musical training has a significant impact on brain organization, leading to functional and structural
adaptations that enhance auditory, visual, motor, and cognitive processes. This study investigates how
extensive musical training shapes functional brain connectivity by comparing professional musicians and
non-musicians. Using EEG phase-locking value (PLV) analysis, we examined neural synchronization across
alpha, beta, and gamma frequency ranges during music ...
Added: August 5, 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
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
Sergei Valentinovich Fedorenko, IEEE Access 2021 Vol. 9 P. 38673–38686
A novel method for finding roots of polynomials over finite fields has been proposed.
This method is based on the cyclotomic discrete Fourier transform algorithm.
The improvement is achieved by using the normalized cyclic convolutions,
which have a small complexity and allow matrix decomposition,
as well as methods of adapting the truncated normalized cyclic convolutions calculation.
For small values of ...
Added: April 15, 2021