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1.
2.
Chemical bonding in representative astrophysically relevant neutral,cation, and anion HCnH chains
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Ioan Baldea 《中国物理 B》2022,31(12):123101-123101
Most existing studies assign a polyynic and cumulenic character of chemical bonding in carbon-based chains relying on values of the bond lengths. Building on our recent work, in this paper we add further evidence on the limitations of such an analysis and demonstrate the significant insight gained via natural bond analysis. Presently reported results include atomic charges, natural bond order and valence indices obtained from ab initio computations for representative members of the astrophysically relevant neutral and charged HC2k/2k+1H chain family. They unravel a series of counter-intuitive aspects and/or help naive intuition in properly understanding microscopic processes, e.g., electron removal from or electron attachment to a neutral chain. Demonstrating that the Wiberg indices adequately quantify the chemical bonding structure of the HC2k/2k+1H chains—while the often heavily advertised Mayer indices do not—represents an important message conveyed by the present study. 相似文献
3.
《Operations Research Letters》2022,50(3):274-280
The minimum k-enclosing ball problem seeks the ball with smallest radius that contains at least k of m given points. This problem is NP-hard. We present a branch-and-bound algorithm on the tree of the subsets of k points to solve this problem. Our method is able to solve the problem exactly in a short amount of time for small and medium sized datasets. 相似文献
4.
Simultaneous quantitative determination of 20 active components in the traditional Chinese medicine formula Zhi‐Zi‐Da‐Huang decoction by liquid chromatography coupled with mass spectrometry: application to study the chemical composition variations in different combinations
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Zheng Tang Ran Yin Kaishun Bi Heyun Zhu Fei Han Kelin Chen Fenrong Wang 《Biomedical chromatography : BMC》2015,29(9):1406-1414
5.
Simultaneous quantification of leukotrienes and hydroxyeicosatetraenoic acids in cell culture medium using liquid chromatography/tandem mass spectrometry
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Leukotrienes (LTs) and hydroxyeicosatetraenoic acids (HETEs) are important bioactive lipid mediators that participate in various pathophysiological processes. To advance understanding of the mechanisms that regulate these mediators in physiological and pathological processes, an analytical method using liquid chromatography/tandem mass spectrometry for the simultaneous quantification of LTB4, LTC4, LTD4, LTE4, 5‐HETE, 8‐HETE, 12‐HETE and 15‐HETE in cell culture media was developed. A Supel?‐Select HLB solid‐phase extraction cartridge was used for sample preparation. The compounds were separated on a C18 column using gradient elution with acetonitrile–water–formic acid (20:80:0.1, v/v/v) and acetonitrile–formic acid (100:0.1, v/v). The calibration curves of LTB4, LTD4, LTE4 and HETEs were linear in the range of 0.025–10 ng/mL, and the calibration curve of LTC4 was linear in the range of 0.25–10 ng/mL. Validation assessment showed that the method was highly reliable with good accuracy and precision. The stability of LTs and HETEs was also investigated. Using the developed method, we measured LTs and HETEs in the culture supernatant of the human mast cell line HMC‐1. The present method could facilitate investigations of the mechanisms that regulate the production, release and signaling of LTs and HETEs. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
6.
Natalia L. Calvo Sebastian O. SimonettiRubén M. Maggio Teodoro S. Kaufman 《Analytica chimica acta》2015
Exposure of cimetidine (CIM) to dry heat (160–180 °C) afforded, upon cooling, a glassy solid containing new and hitherto unknown products. The kinetics of this process was studied by a second order chemometrics-assisted multi-spectroscopic approach. Proton and carbon-13 nuclear magnetic resonance (NMR), as well as ultraviolet and infrared spectroscopic data were jointly used, whereas multivariate curve resolution with alternating least squares (MCR-ALS) was employed as the chemometrics method to extract process information. It was established that drug degradation follows a first order kinetics. 相似文献
7.
We give a sheaf theoretic interpretation of Potts models with external magnetic field, in terms of constructible sheaves and their Euler characteristics. We show that the polynomial countability question for the hypersurfaces defined by the vanishing of the partition function is affected by changes in the magnetic field: elementary examples suffice to see non-polynomially countable cases that become polynomially countable after a perturbation of the magnetic field. The same recursive formula for the Grothendieck classes, under edge-doubling operations, holds as in the case without magnetic field, but the closed formulae for specific examples like banana graphs differ in the presence of magnetic field. We give examples of computation of the Euler characteristic with compact support, for the set of real zeros, and find a similar exponential growth with the size of the graph. This can be viewed as a measure of topological and algorithmic complexity. We also consider the computational complexity question for evaluations of the polynomial, and show both tractable and NP-hard examples, using dynamic programming. 相似文献
8.
9.
I. L. Eremenko M. A. Golubnichaya S. E. Nefedov A. A. Sidorov D. A. Nesterenko N. P. Konovalova L. M. Volkova L. T. Eremenko 《Russian Chemical Bulletin》1997,46(9):1595-1598
Thetrans-[Pt(NC5H4C(O)NHC2H4ONO2)2Cl2] complex (2) was prepared by the reaction of nicorandyl (N-nitroethoxynicotinamide), which is widely used in cardiology, with K2PtCl4 in water. The structure of2 was established by X-ray structural analysis. It was found that complex2 exhibits high antitumor activity, in particular, antimetastatic activity, unlike the analogous CuII complex with bromine atoms.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1672–1675, September, 1997. 相似文献
10.
High index of refraction via quantum interference in a three-level system of Er^3+-doped yttrium aluminium garnet crystal
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A simple three-level system is proposed to produce high index of refraction with zero absorption in an Er^3+-doped yttrium aluminium garnet (YAG) crystal, which is achieved for a probe field between the excited state 4I13/2 and ground state 4I15/2 by adjusting a strong coherent driving field between the upper excited state 4I11/2 and 4I15/2. It is found that the changes of the frequency of the coherent driving field and the concentration of Er^3+ ions in the YAG crystal can maximize the index of refraction accompanied by vanishing absorption. This result could be useful for the dispersion compensation in fibre communication, laser particle acceleration, high precision magnetometry and so on. 相似文献