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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Antipina L. Yu., Tomilin F. N., Vysotski E. S., Ovchinnikov S. G.
Заглавие : A quantum chemical study of the formation of 2-hydroperoxy-coelenterazine in the Сa2+-regulated photoprotein obelin
Место публикации : J. Struct. Chem.: Springer, 2011. - Vol. 52, Is. 5. - P.870-875. - ISSN 0022-4766
Примечания : Cited References: 19. - The work was supported by RFBR (07-04-00930-a), the "Molecular and Cell Biology" Program of the Presidium of the Russian Academy of Sciences, and the Program of the Siberian Division of the Russian Academy of Sciences (project No. 2) within the implementation of the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2010" (P333 and P213).
Предметные рубрики: CALCIUM-DISCHARGED OBELIN
SEMIEMPIRICAL METHODS
1.7 ANGSTROM
OPTIMIZATION
PARAMETERS
MECHANISM
FLUORESCENCE
ELEMENTS
PROTEIN
EMITTER
Ключевые слова (''Своб.индексиров.''): coelenterazine--2-hydroperoxy-coelenterazine--obelia longissima--renilla muelleri
Аннотация: The Ca2+-regulated photoprotein obelin determines the luminescence of the marine hydroid Obelia longissima. Bioluminescence is initiated by calcium and appears as a result of the oxidative decarboxylation related to the coelenterazine substrate. The luciferase of the luminescent marine coral Renilla muelleri (RM) also uses coelenterazine as a substrate. However, three proteins are involved in the in vivo bioluminescence of these animals: luciferase, green fluorescent protein, and Ca2+-regulated coelenterazine-binding protein (CBP). In fact, CBP that contains one strongly bound coelenterazine molecule is the RM luciferase substrate in the in vivo bioluminescent reaction. Coelenterazine becomes available for oxygen and the reaction with luciferase only after binding CBP with calcium ions. Unlike Ca2+-regulated photoproteins, the coelenterazine molecule is not activated by oxygen in the CBP molecule. In this work, by means of quantum chemical methods the behavior of substrates in these proteins is analyzed. It is shown that coelenterazine can form different tautomers: CLZ(2H) and CLZ(7H). The formation of 2-hydroperoxy-coelenterazine is studied. According to the obtained data, these proteins use different forms of the substrates for the reaction. In obelin, the substrate is in the CLZ(2H) form that affords hydrogen peroxide. In RM, coelenterazine is in the CLZ(7H) form, and therefore, CBP is not activated by oxygen.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Edelman I. S., Ivanova O. S., Zubavichus Y., Trofimova N. N., Zaikovskiy V. I., Artemenko A., Curely J., Kliava J.
Заглавие : Magnetic nanoparticles in borate glasses: Identification and sizing
Коллективы : Russian Foundation for Basic Research, Russian Foundation for Basic Research, International Conference on Optimization of Electrical and Electronic Equipmen (22 May - 24 May 2014; Bran, Romania)
Место публикации : International Conference on Optimization of Electrical and Electronic Equipment (OPTIM 2014): IEEE Computer Society, 2014. - P.95-104. - ISBN 978-1-4799-5183-3, DOI 10.1109/OPTIM.2014.6850939
Примечания : Cited References: 60
Предметные рубрики: Engineering, Electrical and Electronic
Ключевые слова (''Своб.индексиров.''): superparamagnetic resonance--ferromagnetic-resonance--ferrite nanoparticles--oxide nanoparticles--faraday-rotation--ceramics--iron--crystallization--anisotropy--particles
Аннотация: Heat treatment of borate glasses co-doped with low contents of iron and larger radius elements: Dy, Tb, Gd, Ho, Er, Y and Bi results in formation of magnetic nanoparticles, radically changing their physical properties. Transmission electron microscopy and synchrotron radiation-based techniques: XRD, EXAFS, XANES and SAXS, show a broad distribution of nanoparticle sizes with characteristic depending on the treatment regime; a crystalline structure of these nanoparticles is detected in heat treated samples. Magnetic circular dichroism (MCD) studies of samples subjected to heat treatment as well as of maghemite, magnetite and iron garnet allow to unambiguously assigning the nanoparticle structure to maghemite. Different features observed in the MCD spectra are related to different electron transitions in Fe3+ ions gathered in the nanoparticles. Variable-temperature electron magnetic resonance (EMR) studies confirm the formation of magnetic nanoparticles and the identification of their nature. Computer simulations of the EMR spectra corroborate the broad distribution of nanoparticle sizes found by 'direct' techniques. © 2014 IEEE.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zobov V. E., Shauro V. P.
Заглавие : On time-optimal NMR control of states of qutrits represented by quadrupole nuclei with the spin I=1
Разночтения заглавия :авие SCOPUS: On time-optimal NMR control of states of qutrits represented by quadrupole nuclei with the spin i = 1
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 113, Is. 2. - P181-191. - ISSN 1063-7761, DOI 10.1134/S1063776111060094
Примечания : Cited References: 48. - This work was supported by the Russian Foundation for Basic Research (project no. 09-07-00138) and the Dynasty Foundation.
Предметные рубрики: QUANTUM COMPUTATION
MAGNETIC-RESONANCE
ALGORITHMS
ELEMENTS
PULSES
DESIGN
QUDITS
GATES
Ключевые слова (''Своб.индексиров.''): logical operators--nuclear spins--numerical optimizations--optimality--physical parameters--quadrupole nuclei--qutrits--radio frequencies--rf pulse--three level systems--time dependence--time-optimal--computer control systems--computer simulation--fourier transforms--optimization--quantum computers--resonance--nuclear quadrupole resonance
Аннотация: Elementary logical operators (selective rotation, Fourier transform, controllable phase shift, and SUM gate) are considered for a quantum computer based on three-level systems (qutrits) represented by nuclear spins I = 1 under nuclear magnetic resonance conditions. The computer simulation of the realization of these operators by means of simple and composite selective radiofrequency (RF) pulses and optimized RF pulses is performed. The time dependence of the amplitude of last pulses is found by numerical optimization at different durations. Two variants are proposed for realization of a two-qutrit SUM gate by using one-qutrit or two-qutrit optimized RF pulses. The calculated time dependences of realization errors were used to study the time optimality of different methods for obtaining gates, proposed earlier and in this paper. The advantages and disadvantages of each of the methods are evaluated for different values of physical parameters.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Effect of bond fluctuations on the transport properties of manganites and nickelates
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 104, Is. 5. - P766-774. - ISSN 1063-7761, DOI 10.1134/S1063776107050111
Примечания : Cited References: 26
Предметные рубрики: NEUTRON-DIFFRACTION
CHARGE DISPROPORTIONATION
ELECTRONIC-STRUCTURE
MAGNETIC ORDER
TRANSITIONS
PEROVSKITES
PRNIO3
GAP
Ключевые слова (''Своб.индексиров.''): crystal structure--manganites--optimization--thermal conductivity--thermal effects--bond fluctuations--nickelates--orthorhombic crystal structure--nickel compounds
Аннотация: For the manganites RMnO(3) (R = La, Pr, Nd), a mechanism is proposed to explain the anomalous temperature dependences of the kinetic coefficients, resistivity, and thermoelectric power during the transition from the pseudocubic O to the orthorhombic O' crystal structure. The contributions of the bending and stretching modes of the octahedron to the formation of thermal-conductivity maxima and to the deviation from the linear dependence of ln(rho/T) on 1/T at low temperatures have been estimated. In nickelates, the metal-insulator transition is caused by lattice-polaron pinning by the stretching mode of the octahedron, and the low-temperature anomaly of the thermal conductivity is related to electron scattering by the bending mode of the octahedron.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Shneider E. I.
Заглавие : Effective Hamiltonian for HTSC cuprates taking into account electron-phonon interaction in the strong-correlation regime
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2005. - Vol. 101, Is. 5. - P844-855. - ISSN 1063-7761, DOI 10.1134/1.2149064
Примечания : Cited References: 38. - This work was supported by the Russian Foundation for Basic Research (project no. 03-02-16124), the program “Quantum Macrophysics” of the Presidium of the Russian Academy of Sciences, the Foundation in Support for Russian Science, the Foundation of Noncommercial
Предметные рубрики: HIGH-TEMPERATURE SUPERCONDUCTORS
D-WAVE SUPERCONDUCTIVITY
T-C
DISPERSION
SCATTERING
OXIDES
STATE
MODEL
Ключевые слова (''Своб.индексиров.''): electron beams--electronic structure--optimization--phonons--electron correlations--hubbard x operators--spin-photon interaction--hamiltonians
Аннотация: Electron-phonon interaction is sequentially derived from a realistic p-d multiband model for the cuprates under conditions of strong electron correlations. The electronic structure is described using the representation of the Hubbard X operators in a generalized tight-binding method. Dependences of the diagonal and off-diagonal (on lattice sites) matrix elements of electron-phonon interaction on the wavevectors are found for three phonon modes, namely, breathing, apical breathing, and bending modes. The interactions of the breathing and bending modes with electrons are shown to contribute to the formation of kinks in the (0; 0)-(pi; pi) and (0; 0)-(pi; 0) directions, respectively. A low-energy t-J* model with phonons is developed; apart from electron-phonon interaction, it also includes spin-phonon interaction. The elimination of phonons gives an effective electron-electron interaction that depends on the occupation number of a multielectron term and on the carrier concentration due to strong electron correlations. (c) 2005 Pleiades Publishing, Inc.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Optimization of the calculations of the electronic structure of carbon nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2005. - Vol. 47, Is. 11. - P2196-2202. - ISSN 1063-7834, DOI 10.1134/1.2131167
Примечания : Cited References: 19
Предметные рубрики: MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zyryanov V. Y., Smorgon S. L., Shabanov A. V., Pozhidaev E. P.
Заглавие : Optimization of the contrast, brightness, and modulation amplitude of light in electrooptic devices based on polymer-encapsulated ferroelectric liquid crystals
Место публикации : Tech. Phys. Lett. - 1998. - Vol. 24, Is. 6. - P.483-484. - ISSN 1063-7850, DOI 10.1134/1.1262154
Примечания : Cited References: 6
Аннотация: An analysis is made of the relations connecting the maximum optical transmittance, the light modulation amplitude, and the contrast in a polymer-encapsulated ferroelectric liquid-crystal device to the geometry of device and the tilt angle theta of the director. The correctness of the calculations is confirmed by their agreement with experimental measurements. (C) 1998 American Institute of Physics. [S1063-7850(98)02806-7].
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gerasimov V. S., Ershov A. E., Karpov S. V., Polyutov S. P., Semina P. N.
Заглавие : Optimization of photothermal methods for laser hyperthermia of malignant cells using bioconjugates of gold nanoparticles
Место публикации : Colloid J.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 78, Is. 4. - P.435-442. - ISSN 1061933X (ISSN), DOI 10.1134/S1061933X16040050
Примечания : Cited References: 33. - This work was supported by the Ministry of Education and Science of the Russian Federation (contract no. 14.607.21.0104 RFMEFI60714X0104) (Section 3) and the State Assignment of the Ministry of Education and Science of the Russian Federation for Siberian Federal University (contract no. 1792) (Section 2). The numerical calculations were performed using the MVS-1000 M cluster at the Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences.
Предметные рубрики: THERMAL THERAPY
PLASMONIC NANOPARTICLES
OPTICAL-PROPERTIES
TUMOR-CELLS
CARCINOMA
CLUSTERS
CANCER
Аннотация: Selective action of laser radiation on membranes of malignant cells has been studied in different regimes using conjugates of gold nanoparticles with oligonucleotides by the example of DNA aptamers. Under the conditions of a contact between a bioconjugate and a cell surface and the development of substantial and rapidly relaxing temperature gradients near a nanoparticle, the membranes of malignant cells alone are efficiently damaged due to the local hyperthermia of a cellular membrane. It has been shown that employment of pulsed instead of continuous wave laser radiation provides the localization of the damaging action, which does not involve healthy cells. © 2016, Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Usenko A., Moskovskikh D., Korotitskiy A., Gorshenkov M., Zakharova E., Fedorov A. S., Parkhomenko Y., Khovaylo V.
Заглавие : Thermoelectric properties and cost optimization of spark plasma sintered n-type Si0.9Ge0.1 - Mg2Si nanocomposites
Место публикации : Scripta Mater. - 2018. - Vol. 146. - P.295-299. - ISSN 13596462 (ISSN), DOI 10.1016/j.scriptamat.2017.12.019
Примечания : Cited References: 28. - This work was supported by Russian Science Foundation (project No. 16-13-00060). Part of the work (structural characterization of the samples) was carried out with financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS”. Partial support by Act 211 Government of the Russian Federation, contract # 02.A03.21.0011, is also acknowledged.
Ключевые слова (''Своб.индексиров.''): cost optimization--lattice thermal conductivity--magnesium silicides--spark plasma--thermo-electric materials--thermoelectric figure of merit--thermoelectric performance--thermoelectric properties
Аннотация: We report on thermoelectric properties of low Ge content n-type Si0.9Ge0.1–Mg2Si nanocomposite. Introduction of the Mg2Si phase into a SiGe matrix resulted in a dramatic drop of the lattice thermal conductivity beyond the previously reported lowest limit for SiGe alloys due to intensification of phonon scattering on SiGe–Mg2Si grain boundaries. For a sample doped with 1 at.% of Mg2Si, the peak value of thermoelectric figure of merit ZT reached ~ 0.8 at 800 °C. Sintered nanocomposites still exhibit high thermoelectric performance while being almost two times cheaper than Si0.8Ge0.2.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bocharov G. S., Eletskii A. V., Zakharenkov A. V., Zilova O. S., Sliva A. P., Terentyev E. V., Fedorovich S. D., Churilov G. N.
Заглавие : Optimization of steel-surface hardening by carbon nanostructures followed by treatment with hIgh-intensity energy sources
Место публикации : J. Surf. Invest. - 2018. - Vol. 12, Is. 1. - P.27-32. - ISSN 10274510 (ISSN), DOI 10.1134/S102745101801007X
Примечания : Cited References: 14. - This study was supported by the Russian Science Foundation, project no. 16-19-10027.
Ключевые слова (''Своб.индексиров.''): metal surface hardening--carbon nanomaterials--laser irradiation--electron-beam treatment--microhardness
Аннотация: The effect whereby a steel surface is modified by its covering with a nanocarbon material followed by fast electron- or laser-beam irradiation is studied. The initial material is low-carbon steel. Soot produced via the thermal sputtering of graphite electrodes in an electric arc with the subsequent extraction of fullerenes is used as the nanocarbon coating. Due to the fact that nanocarbon-coated samples are irradiated with a 60-keV electron beam, the material microhardness enhances considerably. The dependence between the microhardness and the irradiation energy is nonmonotonic and reaches its maximum (about 600 ± 20 HV) under the condition that the electron-irradiation energy is 460 J/cm2 and the intensity is 1.53 kW/cm2. This corresponds to a fourfold increase in the microhardness. Electron-beam irradiation of the treated surface is accompanied by a 1.5–2-fold decrease in the friction coefficient. Experimental results are compared with data obtained under laser irradiation of the nanocarbon-coated steel surface.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Su, Binbin, Molokeev M. S., Xia, Zhiguo
Заглавие : Mn2+-Based narrow-band green-emitting Cs3MnBr5 phosphor and the performance optimization by Zn2+ alloying
Место публикации : J. Mater. Chem. C. - 2019. - Vol. 7, Is. 36. - P.11220-11226. - ISSN 2050-7526, DOI 10.1039/c9tc04127c. - ISSN 2050-7534(eISSN)
Примечания : Cited References: 24. - The present work was supported by the National Natural Science Foundations of China (Grant No. 51722202, 51972118 and 51572023), Natural Science Foundations of Beijing (2172036) and the Guangdong Provincial Science & Technology Project (no. 2018A050506004).
Предметные рубрики: THERMAL-STABILITY
BACKLIGHT
EMISSION
Аннотация: To discover new narrow-band green-emitting phosphors is a challenge for backlighting light-emitting diodes (LEDs) used in liquid crystal displays (LCDs). The synthesis and optical properties of Cs3MnBr5 are demonstrated herein. The intrinsic Mn2+ luminescence without concentration quenching leads to intense green emission at 520 nm with narrow full width at half maximum of 42 nm and high photoluminescence quantum yield (PLQY) of 49% under the excitation at 460 nm. When a small amount of Zn2+ is introduced into Cs3MnBr5, the luminescence intensity decreases slightly. However, the thermal stability of Cs3MnBr5 is improved from 82% to 87% with the intensity values at 423 K compared to that at 298 K. The white LED device fabricated using Cs3Mn0.96Zn0.04Br5 (green) and K2SiF6:Mn4+ (red) phosphors with a blue LED chip exhibit a high luminous efficiency (107.76 lm W-1) and wide color gamut (101% National Television System Committee standard (NTSC) in Commission Internationale de L'Eclairage (CIE) 1931 color space), demonstrating its potential application in wide color gamut LCD backlights.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulgakov E. N., Maksimov D. N.
Заглавие : Q-factor optimization in dielectric oligomers
Коллективы : Ministry of Higher Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [3.1845.2017/4.6]
Место публикации : Phys. Rev. A. - 2019. - Vol. 100, Is. 3. - Ст.033830. - ISSN 2469-9926, DOI 10.1103/PhysRevA.100.033830. - ISSN 2469-9934(eISSN)
Примечания : Cited References: 43. - This work was supported by the Ministry of Higher Education and Science of the Russian Federation (State Contract No. 3.1845.2017/4.6).
Предметные рубрики: FOURIER MODAL METHOD
PHOTONIC CRYSTAL
BOUND-STATES
ENHANCEMENT
Аннотация: In this paper we propose an optimization procedure for quality-factor (Q-factor) enhancement in dielectric oligomers. The oligomers are introduced as linear periodic chains of dielectric elements the individual Q factors of which are optimized via multipolar conversion in an avoided crossing of two resonant eigenfrequencies. It is demonstrated that when such dielectric elements are assembled into an infinite periodic array the coupling between individual resonances gives rise to an in-Γ optical bound state in the continuum (BIC) unprotected by symmetry. By setting up the oligomers of finite numbers of dielectric elements we observe high quality resonances which occur as traces of the infinite array band structure. The resulting high quality resonances exhibit light localization spots of a few squared wavelengths with Q factors Q ˃10 4. The localization is provided by similarity of the field pattern to that of the BIC with the losses at the edges of the array suppressed due to an almost flat BIC host band. The scaling law of the Q factor against the dielectric permittivity is derived.
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13.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Tyurnev V.V.
Заглавие : Efficiency comparison of the optimization methods that are used to design microwave filters
Коллективы : "Space and time - coordinate system of human develop-ment", International Scientific and Practical conference
Место публикации : Materials digest of the VUIth International Scientific and Practical conference "Space and time - coordinate system of human develop-ment", Kiev, August 25 - September 1. - 2011. - С. 75-76
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Belyaev B. A., Лексиков, Александр Александрович, Tyurnev V. V., Serzhantov A. M.
Заглавие : Miniature suspended-substrate bandpass filter
Место публикации : Prog. Electromagn. Res. C. - 2010. - Vol. 15. - С. 219-231. - ISSN 19378718 (ISSN), DOI 10.2528/PIERC10070604
Ключевые слова (''Своб.индексиров.''): attenuation poles--narrow band filter--optimization method--pass-band edge--resonator filters--strip conductors--stripline structures--microwave filters--resonators--strip telecommunication lines--bandpass filters
Аннотация: A new quasi-lumped suspended-substrate stripline structure admitting implementation of miniature highly selective narrowband filters is studied. Appreciable improvement of the device selectivity is achieved with supplementary strip conductors introduced between the resonators, which induce attenuation poles near both passband edges. Furthermore, these supplementary conductors reducing the coupling between the resonators allow diminishing the interresonator spacing and the total size. A four-resonator filter is synthesized using the intelligence optimization method. Experimental results of the manufactured filter are presented.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : 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
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): 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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Fedorov D. G., Irle S., Morokuma K.
Заглавие : Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots
Место публикации : J. Phys. Chem. C. - 2009. - Vol. 113, Is. 36. - P.15964-15968. - SEP 10. - ISSN 1932-7447, DOI 10.1021/jp904996e
Примечания : Cited Reference Count: 43. - 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 Tcchnology Agency (JST) and a collaborative RFBR-JSPS Grant 0902-92107-Phi. One of the authors (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.Финансирующая организация: Japan Science and Tcchnology Agency (JST); RFBR-JSPS Grant; Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan
Предметные рубрики: IMPLANTED POROUS SILICON
AUGMENTED-WAVE METHOD
MU M LUMINESCENCE
SI NANOCRYSTALS
THIN-FILMS
BASIS-SET
ERBIUM
PHOTOLUMINESCENCE
DENSITY
PSEUDOPOTENTIALS
Ключевые слова (''Своб.индексиров.''): ab initio--atomic structure--density functionals--empirical pseudo-potential--endohedrals--energetic stability--er-doped--erbium complexes--erbium ion--experimental data--hartree-fock--many body perturbation theory--mass centers--perturbation approach--plane wave--pseudopotentials--quantum dot--silicon quantum dots--strong binding--strong electron correlations--theoretical result--crystal atomic structure--electron correlations--electron density measurement--electronic properties--electronic structure--erbium--perturbation techniques--structural optimization--semiconductor quantum dots
Аннотация: Atomic and electronic structures of Goldberg-type silicon quantum dots and their endohedral erbium complexes were studied using ab initio and plane wave pseudopotential density functional and Moller-Plesset many-body perturbation theories. During atomic structure optimizations, the erbium ions occupy mass centers inside the central hollows of quantum dots of different symmetries. It was found that strong electron correlations within the Er 4f shell taken into account by empirical pseudopotential and post-Hartree-Fock perturbation approaches are responsible for strong binding of Er ions to quantum dots. We elucidate the effects of symmetry and discuss theoretical results in comparison to available experimental data,
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Dovbysh I.A., Tyurnev V. V.
Заглавие : Peculiarities of Intelligence Optimization of a Microstrip Filter on Folded Dual-mode Resonators
Коллективы : Progress In Electromagnetics Research Symposium
Место публикации : Progress in Electromagnetics Research Symposium Proceedings (PIERS 2009). - 2009. - P.1161-1163
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bikbaev R. G., Vetrov S. Y., Timofeev I. V., Shabanov V. F.
Заглавие : Nanoparticle shape optimization for Tamm-plasmon-polariton-based organic solar cells in the visible spectral range
Место публикации : Photonics. - 2022. - Vol. 9, Is. 11. - Ст.786. - ISSN 23046732 (ISSN), DOI 10.3390/photonics9110786
Примечания : Cited References: 28. - The reported study was funded by a grant of the President of the Russian Federation №MK-46.2021.1.2
Аннотация: The effect of the shape of the nanoparticles and the polarization of incident light on the surface current density and the efficiency of an organic solar cell based on the Tamm plasmon polariton is investigated. In the cases of both elongated and flattened nanoparticles, it is shown that the efficiency of such a solar cell is increased when the electric field vector is parallel to the largest axis of the spheroid.
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zyryanov V. Ya., Smorgon S. L., Shabanov V. F., Pozhidaev E. P., Andreev A. L., Kompanets I. N., Shin S. T.
Заглавие : Optimization of light modulation characteristics in PDFLC cells
Коллективы : "Advanced Display Technologies", International Symposium
Место публикации : 7th International Symposium "Advanced Display Technologies": proceedings. - 1998. - P.58-61
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Endzhievskaya I. G., Endzhievskiy A. S., Galkin M. A., Molokeev M. S.
Заглавие : Machine learning methods in assessing the effect of mixture composition on the physical and mechanical characteristics of road concrete
Колич.характеристики :18 с
Место публикации : J. Build. Eng. - 2023. - Vol. 76. - Ст.107248. - ISSN 23527102 (eISSN), DOI 10.1016/j.jobe.2023.107248
Примечания : Cited References: 17. - The work was carried out within the framework of the Strategic Academic Leadership Program "Priority-2030" for the Siberian Federal University. The research in field of Machine Learning application was supported by the Tyumen Oblast Government, as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3)
Аннотация: Current manuscript presents a study on the use of 48 experimental data points containing parameters of concrete production technological process and its properties, such as strength, density, and bending strength. It was revealed that temporal characteristics, specifically - compressive strength at the age of 3, 7, 28 days, R3, R7, and R28, are significantly correlated with each other, indicating that only one characteristic, such as R28 or Rfl 28, is sufficient for prediction. The absence of multiple correlations between parameters and properties suggests that linear regression analysis may not be accurate. Therefore, the use of Machine Learning is optimal; specifically Random Forest method is preferable due to ease of use and minimum hyperparameters for tuning. Low prediction errors (?1–11%) for 30% of the test data, as determined by the cross-validation method, confirm a relationship between the experimental parameters and the concrete properties. The most important parameters for achieving high values of compressive and bending strengths, R28 and Rfl 28, were identified, namely: air-entraining additives, granite crushed stone consisting of a mixture of fractions 5–20 mm, crushed stone derived from gravel of high strength grains of large fractions 10–20 mm. To obtain explanatory model, another Machine Learning method, that was used, called Decision Tree. The model showed that a high amount of crushed stone 10–20 mm from gravel, more than 212 (kg per 1 m3 of concrete mix), leads to a higher number of strong grains with smooth, rounded surface, thereby, reducing the bending strength of concrete. However, a large concentration of crushed stone mix fractions of 5–20 mm from granite, more than 537 (kg per 1 m3 of concrete mix), leads to the maximum roughness, which makes a significant contribution to the increased strength of concrete due to the adhesion of the matrix and aggregates to each other.
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