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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Stan S., Balasoiu M., Cristescu C. P., Stolyar S. V., Iskhakov R. S., Raikher Yu. L.
Заглавие : 2nd Fractional Brownian motion simulation for the fractal properties of ferryhidrite nanoparticles
Коллективы : "Complex and magnetic soft matter systems: physico-mechanical properties and structure", International summer school and workshop
Место публикации : 2nd International summer school and workshop complex and magnetic soft matter systems: physico-mechanical properties and structure: books of abstacs. - 2014. - P.78-79
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lykhin A. O., Novikova G. V., Kuzubov A. A., Staloverova N. A., Sarmatova N. I., Varganov S. A., Krasnov P. O.
Заглавие : A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study
Коллективы : RFBR [14-03-31, 170 MOJI_a]
Место публикации : J. Coord. Chem.: Taylor & Francis, 2014. - Vol. 67, Is. 16. - З2783-2794. - ISSN 0095-8972, DOI 10.1080/00958972.2014.938065. - ISSN 1029-0389
Примечания : Cited References: 48. - The reported study was supported by RFBR, research project No. 14-03-31, 170 MOJI_a and Krasnoyarsk regional fund for supporting scientific and technological activities. We thank the Center for Equipment Joint Use of the Siberian Federal University. We are grateful to the HPC Research Departments of Siberian Federal University and Moscow University Supercomputing Center (SKIF MSU "Chebyshev") for the access to the high-performance computer clusters.
Предметные рубрики: BETA-LACTAM ANTIBIOTICS
TERNARY COMPLEX
METAL-COMPLEXES
BASIS-SETS
3 DECADES
RESISTANCE
COPPER(II)
CEPHALOSPORINS
EVOLUTION
1ST-ROW
Ключевые слова (''Своб.индексиров.''): ceftriaxone lead(ii) complex--dft--ir spectroscopy--tga--antibacterial screening
Аннотация: A Pb(II) complex with ceftriaxone (H2Ceftria) antibiotic was synthesized by reaction of ceftriaxone disodium salt (hemi)heptahydrate with lead nitrate in water–ethanol medium. The complex was characterized on the basis of complexometric titration, spectrophotometric and thermogravimetric analyses, capillary electrophoresis, IR, Raman and UV–vis spectroscopies, and density functional theory calculations. Pb(II) is five-coordinate with distorted square pyramidal geometry. The coordination of Ceftria2− to Pb(II) occurs through N and O of the triazine, lactam carbonyl, carboxylate, and amine groups. The antibacterial activity study showed that Klebsiella pneumoniae is resistant to [Pb(Ceftria)]·3H2O. The antibacterial activity of [Pb(Ceftria)]·3H2O against Staphylococcus aureus is reduced compared with ceftriaxone. In contrast, the antibacterial activity of [Pb(Ceftria)]·3H2O against Escherichia coli is 28% higher than that of ceftriaxone antibiotic.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fomin S. V., Muzalevskiy K. V.
Заглавие : A dielectric model for frozen mineral soils at a frequency of 435 MHz
Место публикации : Remote Sens. Lett. - 2021. - Vol. 12, Is. 9. - P.944-950. - ISSN 2150704X (ISSN), DOI 10.1080/2150704X.2021.1947537
Примечания : Cited References: 16. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation [project No. 0287-2021-0034]
Аннотация: A single frequency refractive mixing dielectric model at 435 MHz for frozen mineral soils is proposed. The model was created based on the laboratory dielectric measurements of three soil samples in the ranges of soil moisture from 0.01cm3 cm−3 to 0.42cm3 cm−3, temperature from– 30°C to– 1°C, clay content (by weight) from 9.1% to 41.3%. Coefficient of determination R2 and root mean square error (RMSE) predicted by the model and measured values for real () and imaginary () part of the complex relative permittivity (CRP) are = 0.988 (= 0.323) and = 0.987 (= 0.100). Compared to well-known spectroscopic models, this model is simpler in practical engineering use. The input parameters of the model are the volumetric soil moisture, temperature and the content of the clay fraction. The output parameters are the real and imaginary parts of the CRP. The created model may be used to develop new remote sensing retrieval algorithms of temperature, the content of unfrozen water and ice in the root zone of frozen soils for northern regions.ε 'ε ''R2ε 'RMSEε 'R2ε ''RMSEε ''
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Maksimov, Dmitrii N., Tanner, Gregor
Заглавие : A hybrid approach for predicting the distribution of vibro-acoustic energy in complex built-up structures
Место публикации : J. Acoust. Soc. Am. - 2011. - Vol. 130, Is. 3. - С. 1337-1347. - ISSN 0001-4966, DOI 10.1121/1.3621321. - ISSN 1520-8524
Примечания : Cited Reference Count: 31. - European CommunityEuropean Commission [PIAP-GA-2008-230597]; EPSRCUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/F069189/1] Funding Source: UKRI; Engineering and Physical Sciences Research CouncilUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/F069189/1] Funding Source: researchfish, We thank David Chappell and Niels Sondergaard for stimulating discussions and reading the manuscript. Fruitful discussions with Brian Mace, Frank Vogel, and Cathleen Seidel are acknowledged. We have received financial support through the European Community's Seventh Framework Programme (FP7/2007-2013) under Grant No. PIAP-GA-2008-230597.
Предметные рубрики: Acoustics
Audiology & Speech-Language Pathology
Аннотация: Finding the distribution of vibro-acoustic energy in complex built-up structures in the mid-to-high frequency regime is a difficult task. In particular, structures with large variation of local wavelengths and/or characteristic scales pose a challenge referred to as the mid-frequency problem. Standard numerical methods such as the finite element method (FEM) scale with the local wavelength and quickly become too large even for modern computer architectures. High frequency techniques, such as statistical energy analysis (SEA), often miss important information such as dominant resonance behavior due to stiff or small scale parts of the structure. Hybrid methods circumvent this problem by coupling FEM/BEM and SEA models in a given built-up structure. In the approach adopted here, the whole system is split into a number of subsystems that are treated by either FEM or SEA depending on the local wavelength. Subsystems with relative long wavelengths are modeled using FEM. Making a diffuse field assumption for the wave fields in the short wave length components, the coupling between subsystems can be reduced to a weighted random field correlation function. The approach presented results in an SEA-like set of linear equations that can be solved for the mean energies in the short wavelength subsystems. (C) 2011 Acoustical Society of America. [DOI: 10.1121/1.3621321]
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Varganov S. A., Avramov P. V., Ovchinnikov S. G.
Заглавие : Ab initio calculations of endo- and exohedral C-60 fullerene complexes with Li+ ion and the endohedral C-60 fullerene complex with Li-2 dimer
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 2. - P388-392. - ISSN 1063-7834, DOI 10.1134/1.1131218
Примечания : Cited References: 16
Предметные рубрики: ELECTRONIC-STRUCTURE
ENERGIES
C60
Аннотация: The results of ab initio Hartree-Fock calculations of endo- and exohedral C-60 fullerene complexes with the Li+ ion and Li-2 dimer are presented. The coordination of the Li+ ion and the Li-2 dimer in the endohedral complexes and the coordination of Li+ ion in the exohedral complex of C-60 fullerene are determined by the geometry optimization using the 3-21G basis set. In the endohedral Li+C60 complex, the Li+ ion is displaced from the center of the C-60 cage to the centers of carbon hexa- and pentagons by 0.12 nm. In the Li-2 dimer encapsulated inside the C-60 cage, the distance between the lithium atoms is 0.02 nm longer than that in the free molecule. The calculated total and partial one-electron densities of states of C-60 fullerene are in good agreement with the experimental photoelectron and X-ray emission spectra. Analysis of one-electron density of states of the endohedral Li+@C-60 complex indicates an ionic bonding between the Li atoms and the C-60 fullerene. In the Li+C60 and Li+@C-60 complexes, there is a strong electrostatic interaction between the Li+ ion and the fullerene. (C) 2000 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Kovaleva E. A., Korshunov M. M., Shabanov V. F.
Заглавие : Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part
Колич.характеристики :7 с
Место публикации : J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст.115454. - ISSN 10106030 (ISSN), DOI 10.1016/j.jphotochem.2023.115454. - ISSN 18732666 (eISSN)
Примечания : Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023)
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Boldyrev K. N., Pisarev R. V., Bezmaternykh L. N., Popova M. N.
Заглавие : Antiferromagnetic dichroism in a complex multisublattice magnetoelectric CuB2O4
Коллективы : Russian Academy of Sciences under the Programs for Basic Research; Russian Federation [MK-3521.2015.2], Russian Foundation for Basic Research [15-32-20613, 15-02-04222], Ministry of Education and Science of the Russian Federation [14.B25.0031.25]
Место публикации : Phys. Rev. Lett.: American Physical Society, 2015. - Vol. 114, Is. 24. - Ст.247210. - ISSN 0031, DOI 10.1103/PhysRevLett.114.247210. - ISSN 10797114(eISSN)
Примечания : Cited References:40. - This study was supported by the Russian Academy of Sciences under the Programs for Basic Research, by the President of the Russian Federation (Grant No. MK-3521.2015.2, K. N. B.), by the Russian Foundation for Basic Research (Grants No. 15-32-20613, K. N. B., and No. 15-02-04222, R. V. P.), and by the Ministry of Education and Science of the Russian Federation (Grant No. 14.B25.0031.25, R. V. P.).
Предметные рубрики: MAGNETIC SOLITON LATTICE
COPPER METABORATE
GYROTROPIC BIREFRINGENCE
SPECTROSCOPY
EXCITATIONS
TRANSITIONS
CRYSTALS
Cr2O3
FIELD
Аннотация: Magnetic control of the crystal chirality was announced by Saito et al. [Phys. Rev. Lett. 101, (2008)] on the ground of experiments in CuB2O4. This claim has raised a sharp dispute in the literature because it seemed to contradict the fundamental symmetry principles. We settle this dispute on the basis of a high-resolution optical spectroscopy study of excitonic transitions in CuB2O4. We find that a large sublattice-sensitive antiferromagnetic linear dichroism (LD) emerges at the Néel temperature TN=21 K and show how it could simulate a “magnetic-field control of the crystal chirality.” We prove that the discovered LD is related microscopically to the magnetic Davydov splitting. This LD is highly sensitive to subtle changes in the spin subsystems, which allowed us to observe a splitting of the phase transition into an incommensurate magnetic phase into two transitions (T∗1=8.5 and T∗2=7.9 K) and to suggest elliptical spiral structures below T∗1, instead of a simple circular helix proposed earlier.О магнитном контроле кристаллической хиральности сообщил Сайто и др. [Phys. Rev. Lett. 101, 117402 (2008)] на основании экспериментов в CuB2O4. Это требование вызвало резкий спор в литературе, потому что это казалось, противоречат основным принципам симметрии. Мы урегулировать этот спор на основе исследования с помощью оптической спектроскопии высокого разрешения экситонных переходов в CuB2O4. Мы считаем, что большой подрешетко-чувствительный антиферромагнитный линейный дихроизм (LD) возникает при температуре Нееля TN= 21 Kи показываем, как это может имитировать "контроль магнитным полем кристаллической хиральности." Мы докажем, что обнаруженный LD связанс микроскопическим магнитным Давыдовским расщеплением. Этот Л.Д. весьма чувствителен к тонким изменениям в спиновых подсистем, которые позволили нам наблюдать расщепление фазового перехода в несоизмеримы магнитная фаза в двух переходов (T*1= 8,5 и Т*2 = 7,9 К) и предположить эллиптическую спиральную структуру ниже T*1, вместо простой круговой спирали предложенный ранее.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Starkov A. K., Zamay T. N., Savchenko A. A., Ingevatkin E. V., Titova N. M., Kolovskaya O. S., Luzan N. A., Silkin P. P., Kuznetsova S. A.
Заглавие : Antitumor effect of arabinogalactan and platinum complex
Место публикации : Dokl. Biochem. Biophys.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 467, Is. 1. - P.92-94. - ISSN 16076729 (ISSN), DOI 10.1134/S1607672916020046
Примечания : Cited References: 7. - This study was supported by the Ministry of Education and Science of the Russian Federation (agreement no. 14.607.21.0104). This study was performed using the shared-access equipment center of the Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences.
Аннотация: The article presents the results of investigation of antitumor properties of platinum–arabinogalactan complex. We showed the ability of the complex to inhibit the growth of Ehrlich ascites tumor cells. It is found that the distribution of the platinum–arabinogalactan complex is not specific only for tumor cells in mice. The complex was found in all tissues and organs examined (ascites cells, embryonic cells, kidney, and liver). The mechanism of action of the arabinogalactan–platinum complex may be similar to cisplatin as the complex is able to accumulate in tumor cells. © 2016, Pleiades Publishing, Ltd.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Avramov P., Sakai S., Entani S., Matsumoto Y., Naramoto H., Ohtomo M.
Заглавие : Atomic and Electronic Structure of Graphene- and Multigraphene-based 2D Extended Complex Nanocomposites
Коллективы : International Workshop on Spin Currents
Место публикации : 5th International Workshop on Spin Currents. - 2011. - С. 2-14
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие : Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447, DOI 10.1021/jp1016399
Примечания : Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27).Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27]
Предметные рубрики: DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова (''Своб.индексиров.''): ab initio--atomic structure--chiral complexes--consecutive shifts--dft method--energetic stability--homo-lumo gaps--metastable structures--potential barriers--si atoms--silicon nanowires--unit cell parameters--atoms--chirality--electronic structure--enantiomers--metastable phases--nanowires--stereochemistry--wire--crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.
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