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11.
V. I. Danchenko E. N. Kondakova 《Proceedings of the Steklov Institute of Mathematics》2010,270(1):80-90
Uniform approximation of real constants by simple partial fractions on a closed interval of the real axis is studied. It is
proved that a simple partial fraction of best approximation of degree n for a constant is unique and coincides with this constant at n nodes lying on the interval; moreover, there is a Chebyshev alternance consisting of n + 1 points. 相似文献
12.
We prove that when q is any odd prime power, the distance-2 graph on the set of vertices at maximal distance D from any fixed vertex of the Hemmeter graph HemD(q) is isomorphic to the graph QuadD-1(q) of quadratic forms on . 相似文献
13.
Reversible Modulation of Surface Plasmons in Gold Nanoparticles Enabled by Surface Redox Chemistry 下载免费PDF全文
Dr. Zheng Li Dr. Jonathan J. Foley IV Dr. Sheng Peng Dr. Cheng‐Jun Sun Dr. Yang Ren Dr. Gary P. Wiederrecht Dr. Stephen K. Gray Dr. Yugang Sun 《Angewandte Chemie (International ed. in English)》2015,54(31):8948-8951
Switchable surface redox chemistry is demonstrated in gold@iron/iron oxide core–shell nanoparticles with ambient oxidation and plasmon‐mediated reduction to modulate the oxidation state of shell layers. The iron shell can be oxidized to iron oxide through ambient oxidation, leading to an enhancement and red‐shift of the gold surface plasmon resonance (SPR). This enhanced gold SPR can drive reduction of the iron oxide shell under broadband illumination to reversibly blue‐shift and significantly dampen gold SPR absorption. The observed phenomena provide a unique mechanism for controlling the plasmonic properties and surface chemistry of small metal nanoparticles. 相似文献
14.
F. V. Grogoriev V. B. Sulimov O. A. Kondakova I. V. Kochikov A. V. Tikhonravov 《Moscow University Physics Bulletin》2013,68(3):259-262
The interaction of deposited atoms with a silicon dioxide film is simulated for the case of using high-energy processes for the deposition of optical nanocoatings. The method of molecular dynamics with a classical force field is used for describing the interaction between the atoms. The characteristic time of fast relaxation of the kinetic energy of the deposited atom and the characteristic depth of its penetration into the film are estimated. It is shown that the angular distribution of the velocities of the deposited atoms is significant for the formation of a coating. 相似文献
15.
A simple voltammetric procedure for determining arsenic is conidered. It was tested in natural water and in substances suspended in river ecosystems of the Ob river basin. The results of analysis using the voltammetric procedure were verified by atomic absorption spectrometry after atomizing arsenic hydride in a fused-silica cell and by statistical methods employing standard criteria. Specific features of the electrochemical determination of arsenic and its spatial distribution in the Upper and Central Ob and in the Novosibirsk water storage basin were considered. 相似文献
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F. V. Grigoriev A. Yu. Golovacheva A. N. Romanov O. A. Kondakova V. B. Sulimov 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2009,83(4):565-574
The Gibbs energy ΔG b of formation of organic molecule complexes with the Mg2+ ion in water was calculated on the basis of a two-stage scheme for the complex formation reaction. The first stage is ligand transfer from infinity into the second coordination sphere of the Mg2+ ion, and the second stage is the dissociation of bonds between water molecules and the Mg2+ ion and the formation of bonds between the ligand and Mg2+. The contribution of the first reaction stage to ΔG b was calculated on the assumption that the ligand was a solid body with a charge or dipole moment (if the ligand was neutral). The contribution of the second stage to ΔG b was calculated using quantum-chemical modeling. The major contribution to ΔG b was made by a change in the internal energy of the complex as a result of the dissociation/formation of coordination bonds and a change in the electric component of the Gibbs energy of interaction between the magnesium ion and molecule with water when they formed a complex. The contribution of the nonpolar component of complex interaction with water was comparatively small. Accurate calculations of the contribution of vibrational degrees of freedom to ΔG b were also of importance. 相似文献
20.
Basilevsky MV Leontyev IV Luschekina SV Kondakova OA Sulimov VB 《Journal of computational chemistry》2006,27(5):552-570
A new approach for computing hydration free energies DeltaG(solv) of organic solutes is formulated and parameterized. The method combines a conventional PCM (polarizable continuum model) computation for the electrostatic component DeltaG(el) of DeltaG(solv) and a specially detailed algorithm for treating the complementary nonelectrostatic contributions (DeltaG(nel)). The novel features include the following: (a) two different cavities are used for treating DeltaG(el) and DeltaG(nel). For the latter case the cavity is larger and based on thermal atomic radii (i.e., slightly reduced van der Waals radii). (b) The cavitation component of DeltaG(nel) is taken to be proportional to the volume of the large cavity. (c) In the treatment of van der Waals interactions, all solute atoms are counted explicitly. The corresponding interaction energies are computed as integrals over the surface of the larger cavity; they are based on Lennard Jones (LJ) type potentials for individual solute atoms. The weighting coefficients of these LJ terms are considered as fitting parameters. Testing this method on a collection of 278 uncharged organic solutes gave satisfactory results. The average error (RMSD) between calculated and experimental free energy values varies between 0.15 and 0.5 kcal/mol for different classes of solutes. The larger deviations found for the case of oxygen compounds are probably due to a poor approximation of H-bonding in terms of LJ potentials. For the seven compounds with poorest fit to experiment, the error exceeds 1.5 kcal/mol; these outlier points were not included in the parameterization procedure. Several possible origins of these errors are discussed. 相似文献