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Molecular modeling in synthesis: from statistical methods to quantum chemistry and practical applications
Russian Chemical Bulletin. 2024. Vol. 73. No. 5. P. 1093–1108.
I. V. Svitanko, Pivina T. S.
The review gives a retrospective of methods for molecular modeling of the structures, mechanisms of chemical reactions, and properties of organic compounds. The development and advancement of the ideology of preliminary modeling of the structures and formation mechanisms of reaction products in the planning of any synthesis is a relevant task in this fi eld of science. Some results of the practical application of this paradigm are considered.
Toukach P., Smirnova N. S., Zdorovenko E. L. et al., Analytical Chemistry 2026 Vol. 98 No. 15 P. 10988–10996
Pyruvylation is one of the immunochemically relevant modifications of O-antigens in bacterial and fungal cells. Therefore, fast and relatively simple analytical methods for identifying this modification are highly demanded. 13C NMR spectroscopy is the best candidate for this purpose, but its successful application requires using reference structures and reliable databases. In this work, we collected ...
Added: May 25, 2026
Караваева Е. А., Кулигин Л. А., Rezunik L. et al., Труды Института системного программирования РАН 2026 Т. 38 № 3 С. 67–94
В статье представлен метод рефакторинга исходного кода на основе интеграции большой языковой модели (LLM) и расширенной UML-модели программного кода. Предложенный подход позволяет выявлять проблемные участки кода с использованием функций тревожности и структурных метрик классов, а затем выполнять автоматизированный рефакторинг. Ключевой особенностью метода является использование LLM для генерации формальных спецификаций на языке OCL (Object Constraint Language), ...
Added: May 24, 2026
Зверева О., Клюев Ф. С., Lebedeva N. et al., Organic Letters 2025 Vol. 27 No. 50 P. 13711–13716
Added: May 23, 2026
Tyukin I., Tyukina T., van Helden D. P. et al., Information Sciences 2024 Vol. 678 Article 120856
AI errors pose a significant challenge, hindering real-world applications. This work introduces a novel approach to cope with AI errors using weakly supervised error correctors that guarantee a specific level of error reduction. Our correctors have low computational cost and can be used to decide whether to abstain from making an unsafe classification. We provide ...
Added: May 23, 2026
Zaikin A., Sviridov I., Sosedka A. et al., Technologies 2026 Vol. 14 No. 2 Article 84
High-dimensional tabular data are common in biomedical and clinical research, yet conventional machine learning methods often struggle in such settings due to data scarcity, feature redundancy, and limited generalization. In this study, we systematically evaluate Synolitic Graph Neural Networks (SGNNs), a framework that transforms high-dimensional samples into sample-specific graphs by training ensembles of low-dimensional pairwise ...
Added: May 23, 2026
Kibkalo Vladislav, Chertopolokhov V., Mukhamedov A. et al., IEEE Access 2026 Vol. 14 P. 14369–14392
This study presents on-the-fly identification and multi-step prediction of nonlinear systems with delayed inputs using a dynamic neural network combined with a smooth projection onto ellipsoids. The projection enforces parameter constraints that guarantee stability, while a Lyapunov–Krasovskii analysis yields computable ultimate error bounds. Riccati-type matrix inequalities are derived, providing an efficient vectorization–projection–devectorization implementation suitable for ...
Added: May 22, 2026
Лосев М. А., Козлов А. С., Chusov D. et al., ACS Catalysis 2026 Vol. 16 No. 10 P. 9380–9386
A convenient, stable, and non-toxic substance, tetrabutylammonium difluorotriphenylsilicate (TBAT), can be used as an organocatalyst in all stages of polymer lifetime: synthesis, modification, and recycling. The fluorine-containing initiator showed high activity in the polymerization of siloxanes compared to classic organocatalytic systems. Using kinetically controlled ROP, a high-molecular-weight PDMS (Mn up to 820 𝑘𝑔/𝑚𝑜𝑙) was prepared at room ...
Added: May 22, 2026
Лосев М. А., Козлов А. С., Клюев Ф. С. et al., Organic and Biomolecular Chemistry 2023 Vol. 21 No. 42 P. 8477–8481
A simple and atom-efficient way to prepare amides directly from carboxylic acids and nitroarenes was developed. Carbon monoxide as a sole reducing agent provides the ultimate selectivity of the protocol. A straightforward and selective way for the preparation of amides from nitroarenes and carboxylic acids using carbon monoxide as a reductant was developed. This protocol ...
Added: May 22, 2026
Loshkareva M. E., Matveeva N., Вестник Томского государственного университета. История 2026 № 100 С. 112–118
This research is an endeavor to apply social network analysis (SNA) to the study of a medieval narrative source. The authors suppose that the use of network analysis may offer new possibilities in the study of the history of regions characterized by some political fragmentation. Authors tried to construct networks of historical interactions from 1193 ...
Added: May 22, 2026
Shipilov F., Barnyakov A., Ivanov A. et al., / Series Physics "arxiv.org". 2026.
A fast simulation of the detector response is a vital task in high-energy physics (HEP). Traditional Monte-Carlo methods form the backbone of modern particle physics simulation software but are computationally expensive. We present a machine-learning-based approach to fast simulation of the Focusing Aerogel Ring Imaging Cherenkov (FARICH) detector response. Given a particle track and momentum, ...
Added: May 19, 2026
Rabat: Association for Computational Linguistics, 2026.
Added: May 19, 2026
Bezzubov S., Malikov D., Krasnov L. et al., Scientific data 2026 Vol. 13 Article 727
Solubility is a crucial property of organic compounds, impacting their potential applications in synthetic chemistry, materials science and drug design. Moreover, in technological processes mixtures of solvents are often utilized, making the solubility assessment more complicated. Predicting solubility values in mixtures of solvents from a molecular structure can help to address this issue, although a ...
Added: May 19, 2026
Pikalov V., Meshcheryakov V., Kondratev S. et al., Technologies 2026 Vol. 14 No. 1 P. 1–27
This paper presents Aerokinesis, an IoT-based software–hardware system for intuitive gesture-driven control of quadcopter unmanned aerial vehicles (UAVs), developed within the Robot Operating System 2 (ROS2) framework. The proposed system addresses the challenge of providing an accessible human–drone interaction interface for operators in scenarios where traditional remote controllers are impractical or unavailable. The architecture comprises ...
Added: May 19, 2026
Kondratev S., Yulia Dyrchenkova, Georgiy Nikitin et al., Technologies 2026 Vol. 14 No. 1 Article 69
This paper presents Aerokinesis, an IoT-based software–hardware system for intuitive gesture-driven control of quadcopter unmanned aerial vehicles (UAVs), developed within the Robot Operating System 2 (ROS2) framework. The proposed system addresses the challenge of providing an accessible human–drone interaction interface for operators in scenarios where traditional remote controllers are impractical or unavailable. The architecture comprises ...
Added: May 19, 2026
Springer, 2025.
This book constitutes the refereed proceedings of the 19th International Conference on Parallel Computational Technologies, PCT 2025, held in Moscow, Russia, during April 8–10, 2025.
The 31 full papers included in this volume were carefully reviewed and selected from 122 submissions. These papers were organized under the following topical sections: High Performance Architectures, Tools and Technologies; ...
Added: May 18, 2026
Ronglin Z., Wei L., Jiahong C. et al., Journal of Signal Processing Systems 2026 Vol. 98 P. 1–15
To address the need for lightweight and low-latency protection in massive resource-constrained 5G Internet of Things (IoT) systems, this paper proposes Key-Controlled Modulation Hopping and Constellation Rotation (KMHCR). KMHCR is designed as a physical-layer confidentiality-enhancement mechanism that avoids bit-wise full-payload encryption in the protection pipeline. It uses a shared key derived from channel-reciprocity secret key ...
Added: May 16, 2026
Suvorov N. M., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 3(2) P. 49–66
Data Petri Nets (DPNs) extend classical Petri nets to model processes where data directly influences control-flow, enabling a comprehensive view of system behavior and possibility to detect failure points that could otherwise be hidden. Soundness is a correctness criterion that captures such failure points as deadlocks and livelocks as well as model boundedness and absence ...
Added: May 16, 2026
Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...
Added: May 14, 2026
Гущина В. А., Mendeleev Communications 2025 Vol. 35 No. 2 P. 193–195
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are intensively studied for their unique optical properties, though synthesizing single-phase nanoparticles has posed challenges. Detailed synthesis method of CsPbBr3 and Cs4PbBr6 single-phase nanoparticles and their chemical and phase analysis are described. Distinctive optical characteristics, such as photoluminescence, optical band gap and the Urbach tail region, are revealed and explained within the current ...
Added: May 14, 2026
Гущина В. А., Physics of Complex System 2026 Vol. 7 No. 1 P. 3–15
Heterostructures based on ZnO nanorods and CsPbBr3 nanocrystals were investigated for their potential as semiconductor SERS substrates. We found that ZnO morphology governs the efficiency of interfacial energy transfer, leading to enhanced photoluminescence under 390 nm excitation and a noticeable reduction of the bandgap in the composites. Raman analysis revealed a pronounced intensity enhancement and ...
Added: May 14, 2026
Мальцева В. Е., Ananyev I., Sivaev I. et al., Journal of Cluster Science 2025 Vol. 36 No. 5 Article 161
The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one ...
Added: May 13, 2026
Guo Z., Jiang T., Wang G. et al., Journal of Computational and Applied Mathematics 2025 Vol. 463
The introduction of quaternions in the quantum chemistry framework provides new ideas for solving some of the difficulties encountered in traditional approaches and is expected to expand the scope of quantum chemistry research. This paper investigates the eigenvalue problem of a Hermitian quaternion matrix by means of the complex representation of a quaternion matrix. This ...
Added: December 16, 2024
Konshina A., Bocharov E., Konovalova E. et al., International Journal of Molecular Sciences (Швейцария) 2024 Vol. 25 No. 21 Article 11370
Non-immunoglobulin-based scaffold proteins (SPs) represent one of the key therapeutic
target-specific and high-affinity binders in modern medicine. Among their cellular targets are signaling
receptors, in particular, receptor tyrosine kinases, whose dysfunction leads to the development
of cancer and other serious diseases. Successful applications of SPs have been reported for
HER receptor type 2 (HER2), a member of the human ...
Added: December 9, 2024
Svitanko I. V., Novikov F. N., Medvedev M. G., , in: XXII Mendeleev Congress on General and Applied Chemistry, October 7-12, 2024, Federal Territory “Sirius”, Russia. Book of abstracts in 7 volumesVol. 5.: “Admiral Print” LLC, 2024.
ADD-ONS TO MOLECULAR MODELING METHODS: IMPROVEMENT IN ACTIVITY PREDICTION ...
Added: October 14, 2024