Использование реактивных сред для вычислительных экспериментов в химии и материаловедении

А. А. Глушко; А. А. Незнанов

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Использование реактивных сред для вычислительных экспериментов в химии и материаловедении

С. 651–657.

Most of scientific research involves the use of computational tools, while researchers have low IT competences. The efficiency of working with computational modules for scientific research can be significantly increased by guaranteeing reproducibility, interactivity, and reusability of producing artifacts. This can be achieved by using a reactive environment with a standardized set of UI controls, visualizers, and data access tools. The paper reveals the advantages of using reactive notebooks for analyzing results of natural/computational experiments in chemistry and materials science. Modern open stacks are considered, the speed of development, implementation and evolution of computational modules is checked from the point of view of an architect, data engineer, programmer, laboratory assistant, and analyst. Interactive access to analytical tools that combine formalized knowledge, simulation models, and well-interpretable machine learning is analyzed. The argumentation is based on complex research projects,

Language: Russian

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Keywords: онтология химия ontology chemistry материаловедение Interpretable Machine Learning интерпретируемое машинное обучение material science reactive notebook реактивная интерактивная среда

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Перспективные материалы и технологии (ПМТ-2025) : Сборник докладов Национальной научно-технической конференции с международным участием, Москва, 07–12 апреля 2025 года

М.: РТУ МИРЭА, 2025.

Synthesis and photophysical properties of 3-azinyl-7-aminocoumarins: tuning solvatochromism, HLCT excited state, and static fluorescence quenching by picric acid

Novikov A., Journal of Photochemistry and Photobiology A: Chemistry 2026 Article 117796

A series of new coumarin-azine fluorophores based on 1,2,4-triazinyl and pyridinyl substituted derivatives of 7-aminocoumarin was synthesized via a nucleophilic substitution of hydrogen (SNH) reaction followed by an inverse electron-demand Diels–Alder transformation. The primary photophysical properties of 3-triazinyl coumarins and their pyridine analogs was investigated in toluene and acetonitrile solutions. Thus, the emission of the fluorophores in ...

Added: October 20, 2026

Nomos e poikilía dell'Essere. Genesi metafisica del molteplice. Una deduzione schellinghiana

Dezi A., Sesto San Giovanni: Mimesis, 2026.

This book is a metaphysical inquiry into the nature and origin of the manifold. Taking Schelling’s Erlangen lectures of 1820–1821 as its point of departure and hermeneutic horizon, it develops an interpretation of Nomos that transcends its political, juridical, and social determinations. Nomos thereby emerges as the ontological principle of an infinite, variegated multiplicity of ...

Added: October 2, 2026

Heptafluorobutyric Acid-Induced Cross-Dehydrogenative Coupling Reactions of 1,2,4-Triazines. Part 2: p-Coupling with Arylamines

Novikov A., Journal of Organic Chemistry 2026 Vol. 91 No. 39 P. 13108–13114

A heptafluorobutyric acid-induced cross-dehydrogenative coupling reaction of arylamines with 1,2,4-triazines has been described. This metal-free protocol enables regioselective para-C–H hetarylation of diverse arylamines including well-known fluorophore scaffolds, such as triphenylamine, carbazole, and phenothiazine, with easily accessible 1,2,4-triazines under mild conditions. This approach has potential for drug development and material design. ...

Added: September 22, 2026

Substituent-driven supramolecular assembly in Hg(II) bromide complexes with pyridine-based hydrazone ligands: crystal structures, Hirshfeld surface analysis, and DFT/QTAIM study

Novikov A., Polyhedron 2026 Vol. 299 Article 118383

Three new Hg(II) bromide complexes, HgBr2L (1–3) (L1 = N′-(pyridin-2-ylmethylene)isonicotinohydrazide, L2 = N′-(1-(pyridin-2-yl)ethylidene)isonicotinohydrazide, L3 = N′-(phenyl(pyridin-2-yl)methylene)isonicotinohydrazide), have been synthesized in good yields and thoroughly characterized. Single-crystal X-ray diffraction analyses unveil that complexes 1 and 3 are mononuclear, while complex 2 is dinuclear. All complexes further assemble into one-dimensional supramolecular chains mediated by N–H···N hydrogen bonds, which are reinforced by π···π stacking and Br···Br halogen interactions. Systematic variation ...

Added: September 16, 2026

An LLM-Based Approach for Creating Multi-agent Systems

Rezunik L., Alexandrov D., Mikhail Prozorskiy, , in: Intelligent Decision Technologies. Proceedings of the 17th KES-IDT 2025 ConferenceVol. 450.: Cham: Springer, 2026. P. 81–91.

Multi-Agent Systems (MAS) can benefit from Large Language Models (LLMs), but hallucinations pose risks to decision-making. This paper introduces an approach for creating MAS based on LLMs and proposes a generalized architecture for such systems. We ensure that reasoning is conducted through predicate logic to minimize errors, and LLMs are exclusively utilized to translate natural ...

Added: September 14, 2026

Перверсивные интерфейсы: зияние, дрейф и пульсации как онтологические стили в компьютерных играх

Очеретяный К. А., Галактика медиа: журнал медиа исследований 2026 Т. 7 № 2 С. 85–102

We use interfaces to disconnect from the situation around us, from the persistent experience of the outside world, from our neighbors. It is this ability of interfaces to legitimize “absence” that is usually overlooked in their analysis, as the emphasis is on concentration, management, and control. In reality, interfaces are not so much pragmatic and ...

Added: September 7, 2026

“-Ethylene” vs “-ethane”: How minor cation variations drive the self-assembly of structurally different supramolecular diiodine-halometalate hybrid complexes

Korobeynikov N., Usoltsev A., Shentseva I. et al., 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

Бибихин Владимир Вениаминович

Mikhailovsky A., В кн.: Русская философия: Энциклопедия. 6-е изд., дораб. и доп. / Под общ. ред. М. А. Маслина. Сост. П. П. Апрышко, А. П. Поляков, Ю. Н. Солодухин. – СПб.: Издательство РХГА, 2026. - 1008 c.: [б.и.], 2026. С. 61–62.

В шестом издании энциклопедии дана картина истории русской философии и ее современного состояния во всем многообразии и полноте течений, школ, проблематики, взглядов и трудов представителей отечественной философской мысли. Энциклопедия включает в себя более 1000 статей. Значительное внимание уделено освещению исследований русской философии за рубежом, анализу основных трудов крупнейших мыслителей России. Авторы статей энциклопедии – специалисты ...

Added: August 27, 2026

Charge-controlled binding, alloy synergy, and the copper anomaly in Au–Ag–Cu dimers to clusters: DFT-derived design rules for targeted drug delivery

Obijiofor O., Alexander S. Novikov, New Journal of Chemistry 2026 Vol. 50 No. 33 P. 13931–13957

The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...

Added: August 12, 2026

DPPH assay in silico: digital tool for antioxidant ability tests and to decipher antioxidants' mechanism of action through DFT calculations

Novikov A., DIGITAL DISCOVERY 2026 Vol. 5 P. 4274–4282

Herein, we present a theoretical in silico approach for evaluating the antioxidant properties of known and potential compounds using conventional DFT calculations. The method is based on the total potential energy (TPE) of reactants and products, combined with Hess's law, to model the chemical process underlying the DPPH assay. This approach enables the quantitative assessment ...

Added: August 12, 2026

Хайдеггер глазами русских

Митлянская М. Б., Финиковый компот 2020 № 15 С. 263–266

Review of the anthology "Pro et contra" which has collected the works of several generations of Russian philosophers about Martin Heidegger. More than seventy articles, reviews and excerpts from books of the most significant researchers in this field, according to the editors of the almanac. Author of the review provides general information about the content ...

Added: July 31, 2026