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A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study / A. O. Lykhin [et al.] // J. Coord. Chem. - 2014. - Vol. 67, Is. 16. - З. 2783-2794, DOI 10.1080/00958972.2014.938065. - 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. . - ISSN 0095-8972. - ISSN 1029-0389

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
BETA-LACTAM ANTIBIOTICS
   TERNARY COMPLEX
   METAL-COMPLEXES
   BASIS-SETS
   3 DECADES
   RESISTANCE
   COPPER(II)
   CEPHALOSPORINS
   EVOLUTION
   1ST-ROW
Кл.слова (ненормированные):
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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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk, Russia
Siberian State Aerosp Univ, Informat Sci & Telecommun Inst, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia
Siberian State Technol Univ, Dept Phys, Krasnoyarsk, Russia
Univ Nevada, Dept Chem, Reno, NV 89557 USA

Доп.точки доступа:
Lykhin, A. O.; Лыхин А. О.; Novikova, G. V.; Новикова Г. В.; Kuzubov, A. A.; Кузубов, Александр Александрович; Staloverova, N. A.; Сталоверова Н. А.; Sarmatova, N. I.; Сарматова Н. И.; Varganov, S. A.; Варганов, Сергей Александрович; Krasnov, P. O.; Краснов, Павел Олегович; RFBR [14-03-31, 170 MOJI_a]
}
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Ab initio LC-DFT study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.] // Chem. Phys. Lett. - 2011. - Vol. 508, Is. 1-3. - P. 86-89, DOI 10.1016/j.cplett.2011.04.016. - Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. . - ISSN 0009-2614

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
   NANORIBBONS
   PERFORMANCE
   FUNCTIONALS
   FULLERENE
   COBALT
   FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
}
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Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part / L. V. Begunovich, E. A. Kovaleva, M. M. Korshunov, V. F. Shabanov // J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст. 115454, DOI 10.1016/j.jphotochem.2023.115454. - 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) . - ISSN 1010-6030. - ISSN 1873-2666
Кл.слова (ненормированные):
Photosynthesis -- LH2 -- Light harvesting -- Rhodoblastus acidophilus -- Bacteriochlorophyll -- DFT -- DFTB -- Optical spectra
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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Держатели документа:
Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Begunovich, L. V.; Kovaleva, E. A.; Korshunov, M. M.; Коршунов, Максим Михайлович; Shabanov, V. F.; Шабанов, Василий Филиппович
}
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    Anisotropic thermal expansion and electronic structure of LiInSe2 / V. V. Atuchin, L. I. Isaenko, S. I. Lobanov [et al.] // Molecules. - 2022. - Vol. 27, Is. 16. - Ст. 5078, DOI 10.3390/molecules27165078. - Cited References: 65. - This work was partly supported by the Ministry of Education and Science of the Russian Federation (grant FSUS-2020-0036), state assignment of IGM SB RAS (preliminary crystal charge composition analysis), Russian Science Foundation (grants #19-12-00085-P, crystal growth, and 21-19-00046, conceptualization), National Scientific Foundations of China (Grants 51702330, 11974360 and 51872297), the Young Elite Scientist Sponsorship Program by CAST (YESS), and the CAS Project for Young Scientists in Basic Research (Grants YSBR-024) and the Government of the Russian Federation (075-15-2022-1132). The XPS measurements were carried out at the Surface Analysis Laboratory of the University of New South Wales, Sydney, Australia . - ISSN 1420-3049
   Перевод заглавия: Тепловое расширение и электронная структура LiInSe2
Кл.слова (ненормированные):
LiInSe2 -- crystal growth -- thermal expansion -- band structure -- XPS -- DFT
Аннотация: Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating. The phase purity of the grown crystal was verified by the powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined by the XRD measurements in the temperature range of 303–703 K and strong anisotropy of the thermal expansion coefficients was established. The following values of thermal expansion coefficients were determined in LiInSe2: αa = 8.1 (1), αb = 16.1 (2) and αc = 5.64 (6) MK−1. The electronic structure of LiInSe2 was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe2 was calculated by ab initio methods.

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Держатели документа:
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk, 630090, Russian Federation
Department of Applied Physics, Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Research and Development Department, Kemerovo State University, Kemerovo, 650000, Russian Federation
Department of Industrial Machinery Design, Novosibirsk State Technical University, Novosibirsk, 630073, Russian Federation
R&D Center "Advanced Electronic Technologies", Tomsk State University, Tomsk, 634034, Russian Federation
Laboratory of Crystal Growth, Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk, 630090, Russian Federation
Laboratory of Functional Materials, Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Engineering Physics and Radioelectronic, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Department of Physics, Far Eastern State Transport UniversityKhabarovsk 680021, Russian Federation
Australian Science and Technology Organisation (ANSTO), Lucas Heights, Australia
Functional Crystals Laboratory, Technical Institute of Physics and Chemistry, Chinese Academy of SciencesBeijing 100190, China
University of the Chinese Academy of SciencesBeijing 100049, China

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Lobanov, S. I.; Goloshumova, A. A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Zhang, Z.; Zhang, X.; Jiang, X.; Lin, Z.
}
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Article simplicity out of complexity: Band structure for w20o58 superconductor / A. A. Slobodchikov, I. A. Nekrasov, N. S. Pavlov, M. M. Korshunov // Nanomaterials. - 2021. - Vol. 11, Is. 1. - Ст. 97. - P. 1-10, DOI 10.3390/nano11010097. - Cited References: 31. - This work was supported in part by RFBR grants No. 18-02-00281, 20-02-00011 (IAN, NSP, AAS), by RFBR and Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science to the Research Projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” grant No. 19-42-240007 (MMK), and by the Program of Ministry of Education and Science of the Russian Federation No. 2020-1902-01-239. NSP work was also supported in part by the President of Russia grant for young scientists No. MK-1683.2019.2 . - ISSN 2079-4991
Кл.слова (ненормированные):
Band structure -- DFT -- Superconductivity
Аннотация: The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO2.9 that is equivalent to W20O58, is studied within the density functional theory (DFT) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the t2g 5d-orbitals of tungsten atoms forming zigzag chains. These bands become occupied because of the specific zigzag octahedra distortions. To demonstrate the role of distortions, we compare band structures of W20O58 with the real crystal structure and with the idealized one. We also propose a basis for a minimal low-energy tight-binding model for W20O58.

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Держатели документа:
Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, Ekaterinburg, 620016, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Slobodchikov, A. A.; Nekrasov, I. A.; Pavlov, N. S.; Korshunov, M. M.; Коршунов, Максим Михайлович
}
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Atomic and electronic structure of MAX-phase Cr2AlC studied by DFT calculations / D. Ivanova, N. Fedorova, V. Kozak [et al.] // International workshop on the properties of functional MAX-materials (2nd FunMax) : book of abstracts / org. com. M. Farle [et al.]. - 2021. - P. 37

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Доп.точки доступа:
Farle, M. \org. com.\; Ovchinnikov, S. G. \org. com.\; Овчинников, Сергей Геннадьевич; Tarasov, A. S. \org. com.\; Тарасов, Антон Сергеевич; Smolyarova, T. E. \org. com.\; Смолярова, Татьяна Евгеньевна; Ivanova, D.; Fedorova, N.; Kozak, V.; Shubin, A.; Tomilin, F. N.; Томилин, Феликс Николаевич; International workshop on functional MAX-materials(2 ; 2021 ; Sept. 14-17 ; Krasnoyarsk (on-line)); Kirensky Institute of Physics; Siberian Federal Univercity
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    Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - 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] . - SEP 9. - ISSN 1932-7447
Рубрики:
DENSITY-FUNCTIONAL METHODS
   GROWTH
   EXCHANGE
   NANOHELICES
   NANOSPRINGS
Кл.слова (ненормированные):
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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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A.
}
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Begunovich, L. V.
Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor / L. V. Begunovich, M. M. Korshunov // Materials. - 2022. - Vol. 15, Is. 5. - Ст. 1856, DOI 10.3390/ma15051856. - Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015) . - ISSN 1996-1944
Кл.слова (ненормированные):
Band structure -- DFT -- Iron-based superconductors
Аннотация: The band structure and the Fermi surface of the recently discovered superconductor (EMIM)xFeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)xFeSe.

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Держатели документа:
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович
}
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Begunovich, L. V.
Magnetic collapse in Fe3Se4 under high pressure / L. V. Begunovich, M. M. Korshunov, S. G. Ovchinnikov // Materials. - 2022. - Vol. 15, Is. 13. - Ст. 4583, DOI 10.3390/ma15134583. - Cited References: 27. - L.V.B. and S.G.O. acknowledge the support of the Russian Science Foundation (Project 18-12-00022Π). We acknowledge the useful discussions with M.A. Vysotin. L.V.B. would like to thank the Information Technology Center, Novosibirsk State University, for providing access to their supercomputer facilities . - ISSN 1996-1944
Кл.слова (ненормированные):
band structure -- magnetic moment -- DFT -- pressure -- ferrimagnet -- ferromagnet -- iron selenide
Аннотация: Electronic structure and magnetic properties of Fe3Se4 are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe3+ and Fe2+ and are equal to M1=2.071μB and M2=−2.042μB, making the system ferrimagnetic. The total magnetic moment for the unit cell is 2.135μB. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level N(EF). For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe3Se4. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Бегунович, Людмила Витальевна
}
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10.

Buckminsterfullerene's movability on the Fe(001) surface / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2016. - Vol. 410. - P. 41-46, DOI 10.1016/j.jmmm.2016.03.023. - Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Кл.слова (ненормированные):
Buckminsterfullerene -- C60 -- Fe(001) -- Spintronics -- Adsorption -- Relocation -- DFT
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kholtobina, A. S.; Mikhaleva, N. S.; Kuklin, A. V.; Куклин, Артем Валентинович
}
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