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The relationship between the structural characteristics of α-Fe2O3 catalysts and their lattice oxygen reactivity regarding hydrogen / N. Kirik, A. Krylov, A. Boronin [et al.] // Materials. - 2023. - Vol. 16, Is. 12 : The 15th Anniversary of Materials — Recent Advances in Catalytic Materials. - Ст. 4466, DOI 10.3390/ma16124466. - Cited References: 63. - This work was conducted within the framework of the budget project for the Institute of Chemistry and Chemical Technology of the Siberian Branch of the Russian Academy of Sciences, Federal Research Center KSC SB RAS, No. FWES–2021–0013 . - ISSN 1996-1944
Кл.слова (ненормированные):
α-Fe2O3 -- catalysts -- calcinations -- XRD -- XPS -- Raman spectroscopy characterization -- temperature-programmed reduction
Аннотация: In this paper, the relationship between the structural features of hematite samples calcined in the interval of 800–1100 °C and their reactivity regarding hydrogen studied in the temperature-programmed reaction (TPR-H2) was studied. The oxygen reactivity of the samples decreases with the increasing calcination temperature. The study of calcined hematite samples used X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), X-ray Photoelectron Spectroscopy (XPS), and Raman spectroscopy, and their textural characteristics were studied also. According to XRD results, hematite samples calcined in the temperature range under study are monophase, represented by the α-Fe2O3 phase, in which crystal density increases with increasing calcination temperature. The Raman spectroscopy results also register only the α-Fe2O3 phase; the samples consist of large, well-crystallized particles with smaller particles on their surface, having a significantly lower degree of crystallinity, and their proportion decreases with increasing calcination temperature. XPS results show the α-Fe2O3 surface enriched with Fe2+ ions, whose proportion increases with increasing calcination temperature, which leads to an increase in the lattice oxygen binding energy and a decrease in the α-Fe2O3 reactivity regarding hydrogen.

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Держатели документа:
Federal Research Center “Krasnoyarsk Science Center of Siberian Branch of the Russian Academy of Sciences”, Institute of Chemistry and Chemical Technology, 50/24, Akademgorodok, 660036 Krasnoyarsk, Russia
Federal Research Center “Krasnoyarsk Science Center of Siberian Branch of the Russian Academy of Sciences”, Kirensky Institute of Physics, 50/38, Akademgorodok, 660036 Krasnoyarsk, Russia
Federal Research Center Boreskov Institute of Catalysis, 5, Ac. Lavrentieva Ave., 630090 Novosibirsk, Russia
Department of Chemistry, 79, Svobodny Ave., Siberian Federal University, 660041 Krasnoyarsk, Russia

Доп.точки доступа:
Kirik, N.; Krylov, A. S.; Крылов, Александр Сергеевич; Boronin, A.; Koshcheev, S.; Solovyov, L.; Rabchevskii, E.; Shishkina, N.; Anshits, A.
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    Применение процессного моделирования для интерпретации вариации стабильных изотопов в годичных кольцах деревьев / Н. Д. Васильева, С. Н. Софронова, В. В. Баринов [и др.] // Лесотехнич. журн. - 2023. - Т. 13, № 4, Ч. 2. - С. 23-38 ; Forest. Eng. J., DOI 10.34220/issn.2222-7962/2023.4/15. - Библиогр.: 33. - Исследование выполнено за счет гранта Российского научного фонда № 21-17-00006, (https://rscf.ru/en/project/21-17-00006/) . - ISSN 2222-7962
   Перевод заглавия: Application of process-based modelling for interpretation of stable isotope variations in tree rings
Кл.слова (ненормированные):
дендрохрогология -- стабильные изотопы -- моделирование -- углерод -- кислород -- водород -- dendrochronology -- stable isotopes -- modelling -- carbon -- oxygen -- hydrogen
Аннотация: Ширина годичных колец деревьев и изотопный состав стабильных изотопов углерода (δ13C), кислорода (δ18O) и водорода (δ2H) в целлюлозе годичных колец широко используются для реконструкций условий окружающей среды. Применение моделей, способных описать вариацию стабильных изотопов в годичных кольцах деревьев, представляет собой набор инструментов для интерпретации изменений окружающей среды на экофизиологическом уровне. В данной работе хронологии с погодичным временным разрешением, полученные по стабильным изотопам δ13С, δ18O и δ2H в целлюлозе годичных колец хвойных для региона Дельта реки Маккензи в Канаде (68° 30′ с.ш., 133° 48′ з.д.) для периода с 1901 по 2009 гг., были сопоставлены с модельными расчетами для интерпретации экофизиологического сигнала. При помощи процессной модели (LPX) нам удалось смоделировать δ13С вариацию, значимо коррелирующую с измеренными данными (r = 0.29; p = 0.002) для периода с 1901 по 2009 гг. Модельные расчеты по кислороду и водороду требуют дальнейшего преобразования модельных блоков, в частности, требуют доработки включения источника воды, используемой деревьями, блока оттаивания и промерзания почвы с учетом вечной мерзлоты, а также экспериментальных данных по содержанию δ18O и δ2H в воде.
Tree-ring width and stable isotopes (carbon, oxygen, and hydrogen) in tree-ring cellulose are widely used to reconstruct environmental conditions. The application of models capable to describe a variation of stable isotopes in annual tree rings can be a powerful tool for interpretation of environmental changes at the eco-physiological level. In this paper, we modelled carbon (δ13С), oxygen (δ18O), and hydrogen (δ2H) variations at the tree-ring level and compared results with measured data, obtained from the Mackenzie Delta River (68°30′ N, 133°48′ W) for the common period from 1901 to 2009. Using a process-based model (LPX), we were able to simulate carbon isotope values, which significantly (r = 0.29; p = 0.002) correlate with measured carbon isotope values. The model calculations for oxygen and hydrogen require further modifications and improvements, in particular the inclusion of the source of water used by the trees in the Canadian subarctic, as well as δ18O and δ2H in the water.

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Сибирский Федеральный Университет, 660041, пр. Свободный, 79, Красноярск, Российская Федерация
Институт физики им. Л.В. Киренского СО РАН, Академгородок, 50, г. Красноярск, Российская Федерация, 660036
Сибирский государственный университет науки и технологий имени академика М.Ф. Решетнева, Красноярск, Красноярский рабочий 31, 660037, Российская Федерация

Доп.точки доступа:
Васильева, Наталья Дмитриевна; Vasilieva, N. D.; Софронова, Светлана Николаевна; Sofronova, S. N.; Баринов, В. В.; Тайник, А. В.; Трушкина, Т. В.; Чуракова, О. В.; РусДендро-2023, Международная дендрохронологическая конференция(5 ; сентябрь 2023г. ; Воронеж)

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Strong hydrogen bond in the crystal structure design of CuNbOF5·4H2O / N. M. Laptash, A. A. Udovenko, A. D. Vasiliev, E. B. Merkulov // J. Solid State Chem. - 2023. - Vol. 318. - Ст. 123781, DOI 10.1016/j.jssc.2022.123781. - Cited References: 40. - We thank Dr. T.B. Emelina for the DFT calculations of uncoordinated [NbOF5]2– anion. The work was partially supported within the frames of the State Order of the Institute of Chemistry, Far Eastern Branch of the Russian Academy of Sciences (project No. FWFN 0205–2022–0003) . - ISSN 0022-4596. - ISSN 1095-726X
Кл.слова (ненормированные):
Mixed transition metal oxyfluoride -- Crystal structure -- Strong hydrogen bond -- Phase transition -- Thermal analysis
Аннотация: Fluoride metal-organic frameworks (MOFs) based on pillared [NbOF5]2– anion have been recently received research attention as ultramicroporous materials for gas storage and separation. The trans-directing property of the NbOF5 octahedron plays a significant role in designing mixed metal oxyfluoride compounds composed of the alternating transition metal polyhedra, which are linked via oxide and fluoride ligands. Mixed metal CuNbOF5·4H2O is the only unique example when the trans-directing properties of [NbOF5]2– are realized in the formation of a strong O–H⋯F hydrogen bond (HB). Well-shaped single crystals of this compound were grown and their structure was refined by X-ray diffraction. Under quasi-isobaric conditions, a phase transition at 88 °C takes place, which is associated with the weakening of HBs and formation of ordinary chains through conventional trans-(O,F) bridges. The character of hydrogen bonding in CuNbOF5·4H2O affects its thermal behavior described by the dehydration and pyrohydrolysis processes.

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Держатели документа:
Institute of Chemistry, Far Eastern Branch of RAS, 159 Pr. Stoletiya Vladivostoka, Vladivostok, 690022, Russian Federation
Kirensky Institute of Physics, Siberian Branch of RAS, Academgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Laptash, N. M.; Udovenko, A. A.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Merkulov, E. B.
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Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production / E. V. Sukhanova, N. Sagatov, A. S. Oreshonkov [и др.] // Int. J. Hydrog. Energy. - 2023. - Vol. 48, Is. 38. - P. 14226-14237, DOI 10.1016/j.ijhydene.2022.12.286. - Cited References: 97. - The authors acknowledge financial support from Russian Science Foundation (№ 21-73-20183). The authors are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and to the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources . - ISSN 0360-3199. - ISSN 1879-3487
Кл.слова (ненормированные):
Photocatalytic water splitting -- Novel materials -- Transition metal dichalcogenides -- H2 generation
Аннотация: The successful fabrication of H-phase Janus transition metal dichalcogenides (TMDs) has received considerable interest due to its great potential in photocatalytic applications. Here, new A′-XMoY (X/Y = O, S, Se, Te) Janus-type structures belonging to the family of TMDs were theoretically investigated for the first time in terms of photocatalytic water splitting via DFT calculations. For all compounds, the Raman spectra were calculated. The SMoO, SeMoO, SMoSe, SMoTe and SeMoTe compounds are dynamically stable and are semiconductors. Among all considered structures SMoTe is the most promising candidate for solar hydrogen production because valence and conduction bands perfectly engulf the redox potentials of water at both neutral and acidic media, opposite to SMoSe, SMoO, SeMoO suitable only in the acidic media, and SeMoTe – in the neutral media. Moreover, A′-SMoTe demonstrates the outstanding values of the solar-to-hydrogen (STH) conversion efficiencies of 54.0 and 67.1 for neutral and acidic media.

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Держатели документа:
Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, 119334 Moscow, Russia
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, prosp. acad. Koptyuga 3, 630090 Novosibirsk, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
School of Engineering and Construction, Siberian Federal University, 660041 Krasnoyarsk, Russia
Novosibirsk State University, Pirogova 2, 630090 Novosibirsk, Russia

Доп.точки доступа:
Sukhanova, E.V.; Sagatov, N.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Gavryushkin, P.N.; Popov, Z.I.
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High-pressure transformation of dithiazolylidene-dithiazolium polyiodide with N-H…N hydrogen bond: A Raman spectroscopy study / I. D. Yushina, A. S. Krylov, O. I. Bol'shakov [et al.] // Spectrochim. Acta A. - 2022. - Vol. 268. - Ст. 120635, DOI 10.1016/j.saa.2021.120635. - Cited References: 24. - This work was supported by the Ministry of Science and High Education of Russian Federation, project FENU-2020-0019 . - ISSN 1386-1425
Кл.слова (ненормированные):
Polyiodides -- High pressure -- Hydrogen bond -- 1,2,3-dithiazoles
Аннотация: The insight into the behavior of polyiodides under non-ambient conditions can enrich the practical applications due to obtaining materials with adjustable and tunable conducting properties. In this work Raman spectroscopy study in the range 0 – 6.5 GPa has been performed for dithiazolylidene-dithiazolium zigzag polyiodide with N-H…N hydrogen bond. Variations of band positions in the low-wavenumber region of Raman spectra have been attributed to the changes in the anionic part of the unit cell. The association of different interacting polyiodide subunits at pressure above 1.5 GPa leads to the emergence of the bands at 98 and 115 cm−1 due to consistent vibrations in the I82- zigzag. The emergence of the band at 159 cm−1 above 0.28 GPa can be assigned to N-H…N hydrogen bond vibration. The obtained results depict undergoing structure transformations: the stronger are cation…cation and anion…anion interactions the more likely is the observation of conducting properties due to the formation of polyiodide zigzag and strongly-bound hydrogen-bonded fragment.

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Держатели документа:
South Ural State University, Chemical Faculty. 454080, Lenin avenue, 76, Chelyabinsk, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991, Russian Federation

Доп.точки доступа:
Yushina, I. D.; Krylov, A. S.; Крылов, Александр Сергеевич; Bol'shakov, O. I.; Rakitin, O. A.; Bartashevich, E. V.
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Nekrasov, I.
Hydrides under high pressure / I. Nekrasov, S. Ovchinnikov // J. Supercond. Nov. Magn. - 2022. - Vol. 35, Is. 4 : Road to Room Temperature Superconductivity. - P. 959-963, DOI 10.1007/s10948-021-06087-3. - Cited References: 44. - This work was partially supported by RFBR grant No. 20-02-00011 . - ISSN 1557-1939
Кл.слова (ненормированные):
Room-temperature superconductors -- High temperature superconductors -- Superconducting hydrades under high pressure -- BCS theory -- Metallic hydrogen -- Superconducting hydrogen
Аннотация: The experimental discovery of the highest, up to 0 degree Celsius, superconducting transition temperatures Tc in the class of so-called hydrides under high pressure is undoubtedly the striking event in modern physics. In this paper, we give a short overview of the some history of the room-temperature conventional superconductivity. A theoretical description of such high Tc, as was shown and even predicted in a number of ab initio works, can be unambiguously given in the framework of the electron–phonon mechanism of Cooper pairing. Thus, the basic equation to calculate Tc will be the one proposed in 1957 by Bardeen, Cooper, and Schriefer. It is known that in this case the value of Tc is directly determined by a number of effective parameters: the Debye frequency, the density of electronic states at the Fermi level, and the electron–phonon interaction constant. Within the framework of the modern development of the density functional theory, all these quantities can be obtained using standard packages for band structure calculations.

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Держатели документа:
Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, Amundsena 106, Ekaterinburg, 620016, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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Broadband Tamm plasmons in chirped photonic crystals for light-induced water splitting / M. V. Pyatnov, R. G. Bikbaev, I. V. Timofeev [et al.] // Nanomaterials. - 2022. - Vol. 12, Is. 6. - Ст. 928, DOI 10.3390/nano12060928. - Cited References: 41 . - ISSN 2079-4991
Кл.слова (ненормированные):
water splitting -- plasmon catalysis -- solar-to-hydrogen efficiency -- photocurrent
Аннотация: An electrode of a light-induced cell for water splitting based on a broadband Tamm plasmon polariton localized at the interface between a thin TiN layer and a chirped photonic crystal has been developed. To facilitate the injection of hot electrons from the metal layer by decreasing the Schottky barrier, a thin n-Si film is embedded between the metal layer and multilayer mirror. The chipping of a multilayer mirror provides a large band gap and, as a result, leads to an increase in the integral absorption from 52 to 60 percent in the wavelength range from 700 to 1400 nm. It was shown that the photoresponsivity of the device is 32.1 mA/W, and solar to hydrogen efficiency is 3.95%.

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Institute of Computer Modelling, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Pyatnov, M. V.; Пятнов, Максим Владимирович; Bikbaev, R. G.; Бикбаев, Рашид Гельмединович; Timofeev, I. V.; Тимофеев, Иван Владимирович; Ryzhkov, I. I.; Vetrov, S. Ya.; Ветров, Степан Яковлевич; Shabanov, V. F.; Шабанов, Василий Филиппович
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Dynamic processes of the water sublattice in FeTiF6·xH2O·yD2O crystal / Yu. V. Gerasimova, A. S. Krylov, A. N. Vtyurin [et al.] // J. Raman Spectrosc. - 2022. - Vol. 53, Is. 10 : Special Issue: Vibrational Spectroscopy of Water. - P. 1704-1709, DOI 10.1002/jrs.6430. - Cited References: 31. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Regional Foundation of Science according to the research project “Spectral and magnetic properties of single crystals of transition metal fluoride hexahydrates” No. 20-42-240014 . - ISSN 0377-0486
Кл.слова (ненормированные):
deuterium ordering -- dynamics -- hydrated iron fluoridotitanate -- hydrogen bonds -- phase transition -- spectra -- water sublattice
Аннотация: Phase transition in FeTiF6·xH2O·yD2O crystals has been studied by Raman spectroscopy. The 611 cm-1 line corresponding to mode A1g of [TiF6]2- system does not exhibit anomalous behavior associated with the phase transition. The temperature studies showed that below the phase transition temperature, the equivalence of D2O molecules in FeTiF6·xH2O·yD2O octahedron is broken. The phase transition mechanism in the compound under study is associated with Fe(xH2O·yD2O) complex.

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Держатели документа:
Kirensky Institute of Physics, Siberian Branch of RAS, Krasnoyarsk, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok, Russian Federation

Доп.точки доступа:
Gerasimova, Yu. V.; Герасимова, Юлия Валентиновна; Krylov, A. S.; Крылов, Александр Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Laptash, N. M.; Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Dubrovskiy, A. A.; Дубровский, Андрей Александрович; Gerasimov, M. A.; Герасимов, М. А.
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    Пятнов, Максим Владимирович.
    Фотоэлектрохимическое расщепление воды наноструктурированным электродом и зеленая водородная энергетика / М. В. Пятнов, И. В. Тимофеев // Фотоника. - 2022. - Т. 16, Вып. 2. - С. 116-125 ; Photonics Rus., DOI 10.22184/1993-7296.FRos.2022.16.2.116.125. - Библиогр.: 28. - Исследование выполнено за счет гранта Российского научного фонда и Красноярского краевого фонда поддержки научной и научно-технической деятельности № 22-22-20078, https://rscf.ru/project/22-22-20078 . - ISSN 1993-7296. - ISSN 2686-844X
   Перевод заглавия: Photoelectrochemical water splitting by a nanostructured electrode and green hydrogen energy
Кл.слова (ненормированные):
плазмонный катализ -- расщепление воды -- фототок -- эффективность преобразования света в водород -- plasmonic catalysis -- water splitting -- photo-induced current -- light-to-hydrogen conversion efficiency
Аннотация: В статье описан перспективный способ получения водорода – фотоэлектрохимическое расщепление воды. Этот подход сочетает непосредственное использование солнечной энергии и низкую стоимость производства фотоэлектрохимических ячеек из широко распространенных на Земле полупроводниковых материалов. Последние достижения в конструировании таких ячеек включают наноструктурирование полупроводниковых электродов плазмонными материалами.
This article describes a promising hydrogen formation method, namely the photoelectrochemical water splitting. This approach combines the direct use of solar energy and low production cost of photoelectrochemical cells using the widely used semiconductor materials. The latest advances in such cell design include nanostructuring of the semiconductor electrodes with plasmonic materials.

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Держатели документа:
Институт физики им. Л. В. Киренского СО РАН -обособленное подразделение ФИЦ КНЦ СО РАН
Сибирский федеральный университет

Доп.точки доступа:
Тимофеев, Иван Владимирович; Timofeev, I. V.; Pyatnov, M. V.

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10.

    Obtaining particles with the structure Mg@C and (Mg@C)@Pd, their properties and stability in the hydrogenation/dehydrogenation processes / G. N. Churilov, N. S. Nikolaev, V. I. Elesina [et al.] // Int. J. Hydrogen Energy. - 2022. - Vol. 47. Is. 11. - P. 7299-7309, DOI 10.1016/j.ijhydene.2021.03.042. - Cited References: 46 . - ISSN 0360-3199
   Перевод заглавия: Получение частиц со структурой Mg@C и (Mg@C)@Pd, их свойства и стабильность в процессах гидрирования /дегидрирования
Кл.слова (ненормированные):
Core-shell particles -- Mg, С, Рd nanoparticles -- Sorption capacity of hydrogen -- Hydrogen-storage materials -- Magnesium hydride
Аннотация: In this work, we studied the change in the properties of powders with a core (magnesium) – shell structure (carbon and carbon/palladium) in the process of hydrogenation/dehydrogenation with hydrogen (99.995 wt%). Magnesium powders were obtained by plasma chemical synthesis in an atmosphere of argon containing a small amount of hydrogen (2–3 at.%) and nitrogen (8–9 at.%), when performing a low-frequency arc discharge between a tungsten electrode and a magnesium melt. The shell (carbon and carbon/palladium) was deposited in a plasma generator with vortex and magnetic stabilization. For all samples, a decrease in the sorption capacity of hydrogen was observed as a result of successive cycles of sorption and desorption reactions. It was found that the reason for this fall is associated with the formation of the MgO and Mg(OH)2 phase, which prevents the diffusion of hydrogen. The carbon shell provides a more complete hydrogenation of the magnesium particles, and an additional palladium shell increases the resistance to cyclic hydrogenation/dehydrogenation and reduces the temperature of these processes. According to the data obtained, powders with particles (Mg@C)@Pd can absorb the largest amount of hydrogen (6.9 wt%) for the duration of 5 cycles, after which the protective shell of the particles begins to collapse and a loss of sorption capacity is observed.

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Держатели документа:
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation
Institute of Chemistry and Chemical Technology, Federal Research Center KSC SB RAS, Akademgorodok 50/24, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Churilov, G. N.; Чурилов, Григорий Николаевич; Nikolaev, N. S.; Николаев, Никита Сергеевич; Elesina, V. I.; Елесина, Виктория Игоревна; Glushenko, G. A.; Глущенко, Гарий Анатольевич; Isakova, V. G.; Исакова, Виктория Гавриловна; Tomashevich, Y. V.
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