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    A temperature-dependent dielectric model for thawed and frozen organic soil at 1.4 GHz / V. L. Mironov [et al.] // IEEE J. Sel. Top. Appl. Earth Observ. Remote Sens. - 2015. - Vol. 8, Is. 9. - P. 4470-4477, DOI 10.1109/JSTARS.2015.2442295. - Cited References:19. - This work was supported in part by a grant from the Russian Science Foundation under Project 14-17-00656 . - ISSN 1939-1404. - ISSN 2151-1535
   Перевод заглавия: Температурно-зависимая диэлектрическая модель талой и мерзлой органической почвы на частоте 1,4 ГГц

РУБ Engineering, Electrical & Electronic + Geography, Physical + Remote
Рубрики:
moisture retrieval algorithm
active layer
validation
Кл.слова (ненормированные):
Dielectric constant -- dielectric losses -- dielectric measurement -- L-band -- modeling -- soil moisture -- soil properties
Аннотация: A single-frequency dielectric model for thawed and frozen Arctic organic-rich (80%-90% organic matter) soil was developed. The model is based on soil dielectric data that were measured over the ranges of volumetric moisture from 0.007 to 0.573 cm3/cm3, dry soil density from 0.564 to 0.666 g/cm3, and temperature from 25°C to -30°C (cooling run), at the frequency of 1.4 GHz. The refractive mixing model was applied to fit the measurements of the soil's complex refractive index (CRI) as a function of soil moisture, with the values of temperature being fixed. Using the results of this fitting, the parameters of the refractive mixing model were derived as a function of temperature. These parameters involve the CRIs of soil solids as well as bound, transient, and free soil water components. The error of the dielectric model was evaluated by correlating the predicted complex relative permittivity (CRP) values of the soil samples with the measured ones. The coefficient of determination (R2) and the root-mean-square error (RMSE) were estimated to be R2 = 0.999, RMSE = 0.27 and R2 = 0.993, RMSE = 0.18 for the real and imaginary parts of the CRP, respectively. These values are in the order of the dielectric measurement error itself. The proposed dielectric model can be applied in active and passive remote-sensing techniques used in the areas with organicrich soil covers, mainly for the SMOS, SMAP, and Aquarius missions.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia.
Natl Ctr Sci Res, Lab CESBIO UMR, F-31404 Toulouse 9, France.

Доп.точки доступа:
Mironov, V. L.; Миронов, Валерий Леонидович; Kerr, Y. H.; Kosolapova, L. G.; Косолапова, Людмила Георгиевна; Savin, I. V.; Савин, Игорь Викторович; Muzalevskiy, K. V.; Музалевский, Константин Викторович; Russian Science Foundation [14-17-00656]
}
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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
}
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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
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    Anomalous mechanical materials squeezing three-dimensional volume compressibility into one dimension / X. Jiang, M. S. Molokeev, L. Dong [et al.] // Nat. Commun. - 2020. - Vol. 11, Is. 1. - Ст. 5593, DOI 10.1038/s41467-020-19219-5. - Cited References: 49. - The authors acknowledge Zhuohong Yin for useful discussions and the experimental time provided by the 4W2 beam line of Beijing Synchrotron Radiation Facility (BSRF). This work was supported by the National Scientific Foundations of China (Grants 51702330, 11974360, 51872297, 51890864, 21975132, and 21991143), the Youth Innovation Promotion Association in CAS (Grant 2017035 for X.J.), Young Elite Scientist Sponsorship Program by CAST (YESS), and Fujian Institute of Innovation (FJCXY18010201) in CAS . - ISSN 2041-1723
   Перевод заглавия: Аномальные механические материалы, преобразующие трехмерную объемную сжимаемость в одномерную
Кл.слова (ненормированные):
high pressure -- mechanical property -- one-dimensional modeling -- precision -- pressure effect -- stress-strain relationship -- three-dimensional modeling
Аннотация: Anomalous mechanical materials, with counterintuitive stress-strain responding behaviors, have emerged as novel type of functional materials with highly enhanced performances. Here we demonstrate that the materials with coexisting negative, zero and positive linear compressibilities can squeeze three-dimensional volume compressibility into one dimension, and provide a general and effective way to precisely stabilize the transmission processes under high pressure. We propose a “corrugated-graphite-like” structural model and discover lithium metaborate (LiBO2) to be the first material with such a mechanical behavior. The capability to keep the flux density stability under pressure in LiBO2 is at least two orders higher than that in conventional materials. Our study opens a way to the design and search of ultrastable transmission materials under extreme conditions.

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Держатели документа:
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, 100190, China
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Wuhan National Laboratory for Optoelectronics and School of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China
Laboratory of Space Astronomy and Technology, National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100101, China
University of Chinese Academy of Sciences, Beijing, 100049, China
Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China
Institute of Deep-sea Science and Engineering, Chinese Academy of Sciences, Sanya, 572000, China
Institute of Mechanics, Chinese Academy of Sciences, Beijing, 100190, China
School of Materials Science and Engineering; TKL of Metal and Molecule-Based Material Chemistry, Nankai University, Tianjin, 300350, China

Доп.точки доступа:
Jiang, X.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Dong, L.; Dong, Z.; Wang, N.; Kang, L.; Li, X.; Li, Y.; Tian, C.; Peng, S.; Li, W.; Lin, Z.
}
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Aplesnin, S. S.
Modeling a dimer state in CuGeO3 in the two-dimensional anisotropic Heisenberg model with alternated exchange interaction / S. S. Aplesnin // J. Exp. Theor. Phys. - 1997. - Vol. 85, Is. 6. - P. 1196-1203, DOI 10.1134/1.558393. - Cited References: 33 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
SPIN-PEIERLS TRANSITION
   HIGH MAGNETIC-FIELDS
   COMPOUND CUGEO3
   GROUND-STATE
   SYSTEMS
   NEUTRON
Аннотация: The two-dimensional Heisenberg spin-1/2 model with alternated exchange interaction along the c axis and an anisotropic distribution of the exchange interaction in the lattice, J(b)/J(c)=0.1, is examined. A quantum Monte Carlo method is used to calculate the phase diagrams of the antiferromagnet, the dimer state in a plane, the value of the alternation delta of the exchange interaction, and the anisotropy Delta=1-J(xy)/J(z) of the exchange interaction, Delta similar to delta(0.58(6)). The following characteristics are calculated for Delta=0.25: the dependence of the temperature of the dimer-state-paramagnet transition on the alternation of the exchange interaction, T-c(delta)=0.55(4(delta-0.082(6))(0.50(3)), the singlet-triplet energy gap, and the dependence of the magnetization on the external field for some values of delta. The value of the exchange interaction, J(c)=127 K, the alternation of the exchange interaction, delta=0.11J(c), and the correlation radius along the c axis, xi(c) approximate to 28c, are determined. Finally, it is found that the temperature dependence of the susceptibility and the specific heat are in good agreement with the experimental data. (C) 1997 American Institute of Physics. [S1063-7761(97)01912-4].

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Аплеснин, Сергей Степанович
}
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Applying joint theoretical experimental research to aptamer modeling / I. A. Shchugoreva, P. V. Artyushenko, F. N. Tomilin [et al.] // Sib. Med. Rev. - 2021. - Vol. 2021, Is. 2. - P. 105-106 ; Сиб. мед. обозрение, DOI 10.20333/2500136-2021-2-105-106. - Cited References: 4 . - ISSN 1819-9496
Кл.слова (ненормированные):
LC-18 -- DNA aptamer -- lung adenocarcinoma -- SAXS -- DFTB3
Аннотация: The aim of the research. In this work we studied the structure of LC-18 DNA aptamer, which exhibits specific binding to lung adenocarcinoma cells. Obtain-ing the 3D structure of the aptamer is necessary for understanding the mechanism of binding of the aptamer to the target. Therefore, the aim of the research was modeling of the LC-18 aptamer spatial structure using combination of theoretical methods: DNA folding tools, quantum-chemical calculations and molecular dynamic simulations. Material and methods. The secondary structure of the LC-18 aptamer was predicted by using OligoAnalyzer and MFold online software under the conditions typical small-angle X-ray scattering (SAXS) experiment. The molecular modeling of the aptamer was carried out using the Avogadro program. For prediction of the structure two computational methods were used: quantum-mechanical method with third-order density-functional tight-binding (DFTB3) and molecular dynamics (MD) with force fields. Results. In this paper it was shown that molecular simulations can predict structures from the SAXS experiments. OligoAnalyzer and MFold web servers have been used to generate a set of several likely models. However, more accurate calculations have showed that these models do not predict the relative importance of isomers. Meanwhile, application of quantum-chemical and molecular dynamics calculations have showed reliable molecular structures which have a small deviations from the experimental SAXS curves. Conclusion. This study demonstrates the approach for modeling 3D structures of DNA-aptamers in solution using both experimental and theoretical meth-ods. It could be very helpful in designing more efficient aptamers based on results obtained from molecular simulations.

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Держатели документа:
Laboratory for Digital Controlled Drugs and Theranostics, Federal Research Center "Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, 660036, Russian Federation
Department of Chemistry, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Laboratory of Physics of Magnetic Phenomena, Kirensky Institute of Physics, Krasnoyarsk, 660012, Russian Federation
Nanoscience Center and Department of Chemistry, University of Jyvaskyla, Jyvaskyla, 40014, Finland
Department of Chemistry, Lomonosov Moscow State University, Moscow, 119234, Russian Federation

Доп.точки доступа:
Shchugoreva, I. A.; Artyushenko, P. V.; Tomilin, F. N.; Morozov, D. I.; Mironov, V. A.; Moryachkov, R. V.; Морячков, Роман Владимирович; Kichkailo, A. S.

}
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Belyaev, B. A.
Micromagnetic modeling of static and dynamic properties of ferromagnetic/antiferromagnetic bilayer / B. A. Belyaev, A. V. Zotov, P. N. Solovev // Int. Sib. Conf. on Control and Communicat. : Proc. - 2013. - Conference code: 102462. Cт. 6693573, DOI 10.1109/SIBCON.2013.6693573. - Cited References: 13 . - ISSN 978-1-479

РУБ Engineering, Electrical & Electronic + Telecommunications
Рубрики:
EXCHANGE-BIAS
DEPENDENCE
Кл.слова (ненормированные):
absorption spectrum -- exchange bias -- micromagnetic modeling
Аннотация: Static and dynamic properties of ferromagnetic (F) antiferromagnetic (AF) bilayer have been studied by using micromagnetic calculations. The reasonable value of exchange bias field has been obtained. In addition, we have shown the strong dependence of a resonance frequency F/AF structure on an angle between an external magnetic field and an easy axis of the bilayer.

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Доп.точки доступа:
Zotov, A. V.; Solovev, P. N.; Беляев, Борис Афанасьевич; International Siberian Conference on Control and Communications(10 ; 2013 ; Sept. 12-13 ; Krasnoyarsk)
}
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    Bukhanov, E. R.
    Modeling an optical properties of plant epiticular wax / E.R. Bukhanov, Y.L. Gurevich, D.A. Shabanov // Информационные технологии и нанотехнологии (ИТНТ-2020) : сб трудов. - 2020. - P224-231. - Библиогр.: 38
   Перевод заглавия: Моделирование оптических свойств эпитикулярного воска растений
Аннотация: Wax is found on the leaves almost of all plants. Its physicochemical and protective properties are widely discussed in the scientific literature. In the presented work, the influence of the structure of wax on the optical properties in wheat leaves and needles of blue spruce has been revealed for the first time. Long-period ordering was established. The structural elements are nanotubes up to several microns in length and about 150 nm in diameter. The paper presents the influence of a long-period structure on the optical properties and local characteristics of light waves, including the transmission spectrum, the density of photon states, as well as fluorescence spectra and polarization microscopy. Using modern mathematical tools, the main spectral and optical characteristics were calculated using the example of the wax cover of blue spruce and glaucas wheat. Based on calculations that establish the relationship between the structural, spectral and optical properties, the influence of wax structures on the process of photosynthesis was revealed.

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Доп.точки доступа:
Gurevich, Юрий Леонидович; Shabanov, D. A.; Шабанов, Дмитрий Александрович; Буханов, Евгений Романович; "Информационные технологии и нанотехнологии", Международная конференция и молодежная школа(6 ; 2020 ; ; Самара (on-line)); Самарский национальный исследовательский университет им. акад. С.П. Королева; Институт систем обработки изображений РАН
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Collective resonances in hybrid photonic-plasmonic nanostructures / A. E. Ershov, R. G. Bikbaev, I. L. Rasskazov [et al.] // J. Phys.: Conf. Ser. - 2020. - Vol. 1461, Is. 1. - Ст. 012046DOI 10.1088/1742-6596/1461/1/012046. - Cited References: 11. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (Grant No. 18-42-240013); A.E. thanks the grant of the President of Russian Federation (agreement 075-15-2019-676)
Кл.слова (ненормированные):
Hybrid systems -- Plasmonics -- Time domain analysis -- 1-D photonic crystal -- Defect layers -- Nanodisks -- Periodic arrays -- Plasmonic nanostructures -- Rayleigh anomalies -- Spectral position -- Theoretical modeling -- Finite difference time domain method
Аннотация: We present the theoretical model to predict the spectral position of Rayleigh anomalies emerged in hybrid system consisting of periodic array of plasmonic nanodisks embeded into the middle of defect layer of 1D photonic crystal (PhC). The spectral positions of these new emerged Rayleigh anomalies agree well with the results of exact simulations with Finite-Difference Time-Domain (FDTD) method.

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Держатели документа:
Institute of Computational Modeling SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Siberian State University of Science and Technology, Krasnoyarsk, 660014, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Optics, University of Rochester, Rochester, NY 14627, United States

Доп.точки доступа:
Ershov, A. E.; Bikbaev, R. G.; Бикбаев, Рашид Гельмединович; Rasskazov, I. L.; Gerasimov, V. S.; Timofeev, I. V.; Тимофеев, Иван Владимирович; Polyutov, S. P.; Karpov, S. V.; Карпов, Сергей Васильевич; International Conference on Metamaterials and Nanophotonics(4th ; 15 - 19 July 2019 ; St. Petersburg, Russian Federation)
}
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10.

    Computation of effective elastic constants in anisotropic microseamy rocks / G. T. Prodaivoda [и др.] // Geol. Geofiz. - 2000. - Vol. 41, Is. 3. - P. 436-449. - Cited References: 25 . - ISSN 0016-7886
Рубрики:
WAVE-PROPAGATION
   SYMMETRY
Кл.слова (ненормированные):
anisotropy -- modeling -- orientation of microcracks -- elastic waves
Аннотация: A generalized method of conditional moments for computation of effective elastic constants of anisotropic rocks with spatially oriented microcracks is considered. The method involves an additional operation of averaging of known solution data for a modeled rock of orthorhombic structure with ellipsoidal microcracks whose semiaxes are oriented along the coordinate axes. The averaging is performed using the distribution function of rock microcrack orientations, which is expanded into a series in terms of generalized spherical functions. The expansion coefficients are determined by an experiment. In calculating the effective elastic constants of anisotropic rocks, there are no constraints on the concentration of microcracks. We have studied the parameters of azimuthal anisotropy of elastic-wave velocities in modeled amphibolites with ellipsoidal hornblende grains oriented along the coordinate axes and with three-planar and spatially oriented systems of microcracks. The obtained results agree with experimental data of ultrasonic determinations of elastic constants for amphibolite samples.

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Публикация на русском языке Метод расчета эффективных упругих постоянных в анизотропных микротрещиноватых горных породах [Текст] / Г. Т. Продайвода [и др.] // Геол. и геофиз. - 2000. - Т. 41 № 3. - С. 436-449

Держатели документа:
Univ Kiel, UA-252022 Kiev, Ukraine
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Natl Acad Sci Ukraine, Inst Mech, UA-252017 Kiev, Ukraine
ИФ СО РАН

Доп.точки доступа:
Prodaivoda, G. T.; Продайвода, Георгий Трофимович; Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Vyzhva, S. A.; Nazarenko, L. V.
}
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