ХЕМОИНФОРМАТИКА И КОМПЬЮТЕРНОЕ МОДЕЛИРОВАНИЕ

Issue Title File
Vol 99, No 7 (2025) EFFECT OF THE PRESENCE OF [Al(H₂O)₆]³⁺ COMPLEXES ON THE MICROSTRUCTURE AND MOLECULAR MOBILITY IN MIXTURES OF ETHYLAMMONIUM AND ALUMINUM NITRATES ACCORDING TO MOLECULAR DYNAMICS SIMULATION DATA PDF
(Rus)
Ubovich M., Egorov A.V., Chizhik V.I.
Vol 99, No 6 (2025) Thermodynamic Modeling of Condensed Phase Composition during Decomposition of Iron(III) Acetylacetonate PDF
(Rus)
Richter E.A., Varvarinskaya S.E., Sysoev S.V., Bespyatov M.A., Vikulova E.S., Gelfond N.V.
Vol 99, No 6 (2025) Modeling the influence of H2S and CO2 concentrations on hydrate formation of a mixture approximating natural gas PDF
(Rus)
Kudryavtseva M.S., Petukhov A.N., Shablykin D.N., Stepanova E.A.
Vol 99, No 3 (2025) Modeling of crystallization processes of aviation fuel with different content of aromatic hydrocarbons PDF
(Rus)
Mamontov M.N., Oshchenko A.P.
Vol 99, No 1 (2025) On applicability of embedded atom model (EAM) potentials to liquid silicon and germanium PDF
(Rus)
Belashchenko D.K.
Vol 98, No 11 (2024) Определение изменения дипольного момента при возбуждении в хромофоре зеленого флуоресцентного белка из траекторий молекулярной динамики с потенциалами квантовой механики/молекулярной механики методами машинного обучения PDF
(Rus)
Захарова Т.М., Кулакова A.M., Криницкий М.A., Варенцов M.И., Хренова М.Г.
Vol 98, No 1 (2024) Источник излучения высокой эффективности в полосах Лаймана и Вернера импульсного разряда в смесях водорода с гелием PDF
(Rus)
Гочелашвили К.С., Демьянов А.В., Евдокимова О.Н., Капустин П.И., Кочетов И.В., Макаренко Г.Ф., Цивадзе А.Ю.
Vol 97, No 10 (2023) Theoretical Study of 5,5,6-Trihydroxy-6-methyldihydropyrimidine-2,4-dione Enantiomers PDF
(Rus)
Khamitov E.M., Petrova S.F., Il’ina M.G., Nugumanov T.R., Lobov A.N., Ivanov S.P.
Vol 97, No 9 (2023) Database of Intermediates of Enzyme-Catalyzed Chemical Reactions ENIAD PDF
(Rus)
Moskovsky A.A., Firsov D.A., Khrenova M.G., Mironov V.A., Mulashkina T.I., Kulakova A.M., Nemukhin A.V.
Vol 97, No 9 (2023) CALPHAD Modelling of Ag–Pd–Sn Ternary System PDF
(Rus)
Pavlenko A.S., Zhmurko G.P., Kabanova E.G., Kareva M.A., Ptashkina E.A., Kuznetsov V.N.
Vol 97, No 3 (2023) Molecular Dynamic Modeling of Magnesium in the Scheme of the Embedded Atom Model PDF
(Rus)
Belashchenko D.K.
Vol 97, No 2 (2023) Effect of Different Factors on Predicting Constants of Acidity of Low-Molecular Organic Compounds by Means of Machine Learning PDF
(Rus)
Matyushin D.D., Sholokhova A.Y., Buryak A.K.
Vol 97, No 1 (2023) Molecular Dynamics Model of Liquid Tin in the Scheme of the Embedded Atom Model PDF
(Rus)
Belashchenko D.K.
Vol 97, No 1 (2023) Thermodynamic Modeling of the Bi–Ga–Zn System PDF
(Rus)
Lysenko V.A.
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