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排序方式: 共有168条查询结果,搜索用时 390 毫秒
1.
Krasnov P. O. Kuzubov A. A. Romanova T. A. Avramov P. V. 《Russian Journal of Coordination Chemistry》2004,30(9):634-638
The geometry and the electronic structure of iron porphyrinate complexes with various heterocyclic molecules in the fifth coordination position and a CO molecule in the sixth position were studied by density functional theory calculations. In the series of complexes with furan, imidazole, and pyrimidine, the bond between the Fe atom and CO is weakened due to the decrease in the overlap of the corresponding AOs. 相似文献
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M.?Avramov Ivi?Email author J.?Popi? D.?Antonovi? 《Russian Journal of Electrochemistry》2005,41(3):270-274
Electrocatalytic properties of oxides formed at gold, platinum, and stainless steel electrodes in the malic acid electrooxidation in 0.1 M Na2SO4 are studied. Gas chromatographic analysis of the electrolyte after holding the potential at 1.0 V for 8 h shows that on platinum and gold electrodes 2 mmol of acetaldehyde are produced and on stainless steel, 45 mmol. The acetaldehyde yield is the highest on stainless steel.From Elektrokhimiya, Vol. 41, No. 3, 2005, pp. 304–309.Original English Text Copyright © 2005 by Avramov Ivi, Popi, Antonovi.This article was submitted by the authors in English. 相似文献
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Pavel V. Avramov Konstantin N. Kudin Gustavo E. Scuseria 《Chemical physics letters》2003,370(5-6):597-601
We study the electronic structure of a variety of single wall carbon nanotubes and report density of states obtained with the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation and hybrid PBE0 approximation of density functional theory using Gaussian orbitals and periodic boundary conditions. PBE gives very good results for metallic tubes but the addition of a portion of exact exchange in the hybrid PBE0 functional worsens the agreement between experiment and theory. On the other hand, the PBE0 hybrid significantly improves the theoretical predictions (compared to PBE) for semiconducting tubes. 相似文献
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Kristina D. Radosavljević Jelena D. Lović Dušan Ž. Mijin Slobodan D. Petrović Milka B. Jadranin Aleksandar R. Mladenović Milka L. Avramov Ivić 《Chemical Papers》2017,71(7):1217-1224
The electrodegradation of azithromycin was studied by its indirect oxidation using dimensionally stable Ti/RuO2 anode as catalyst in the electrolyte containing methanol, 0.05 M NaHCO3, sodium chloride and deionized water. The optimal conditions for galvanostatic electrodegradation for the azithromycin concentration of 0.472 mg cm?3 were found to be NaCl concentration of 7 mg cm?3 and the applied current of 300 mA. The differential pulse voltammetry using glassy carbon electrode was performed for the first time in the above-mentioned content of electrolyte for the nine concentration of azithromycin (0.075–0.675 mg cm?3) giving the limits of azithromycin detection and of quantification as: LOD 0.044 mg cm?3 and LOQ 0.145 mg cm?3. The calibration curve was constructed enabling the electrolyte analysis during its electrodegradation process. The electrolyte was analyzed by high-performance liquid chromatography and electrospray ionization time-of-flight mass spectrometry. The electrooxidation products were identified and after 180 min there was no azithromycin in the electrolyte while TOC analysis showed that 79% of azithromycin was mineralized. The proposed degradation scheme is presented. 相似文献
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Pomogaev V. A. Lee H. J. Goh E. Tchaikovskaya O. N. Kononov A. I. Avramov P. V. 《Russian Physics Journal》2022,64(11):2076-2081
Russian Physics Journal - Theoretical calculations of excited states in the complexes of gold and silver three-atom nanoclusters with carbon quantum nanodots are performed using the M062X... 相似文献
7.
Electronic band structure and energetic stability of two types of 〈110〉 and 〈001〉 oriented silicon nanowires in β-Sn phase
with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that β-Sn nanowires
are metastable with zero band gap against to nanowires in diamond phase. The relative energy of the studied wires tends to
the energy of the bulk silicon crystal in β-Sn phase. 相似文献
8.
Electrochemical Oxidation of Donepezil and Its Voltammetric Determination at Gold Electrode 下载免费PDF全文
Aleksandar R. Mladenović Dušan Ž. Mijin Saša Ž. Drmanić Vlatka E. Vajs Vladislava M. Jovanović Slobodan D. Petrović Milka L. Avramov Ivić 《Electroanalysis》2014,26(5):893-897
The oxidative ability of donepezil, a frequently prescribed drug for the treatment of Alzheimer’s disease is reported for the first time at a gold electrode. It was oxidized by cyclic voltammetry and determined by square wave voltammetry in phosphate buffer electrolyte. Electrochemical degradation of donepezil was carried out by long term potential cycling. The identification and characterization of the major product, isolated by preparative high performance liquid chromatography, was performed by high resolution mass spectrometry and 1D and 2D nuclear magnetic resonance spectroscopy. Donepezil hydroxy derivative was identified as the major electrochemical oxidation product from donepezil. 相似文献
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