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排序方式: 共有1118条查询结果,搜索用时 15 毫秒
1.
Journal of Applied Spectroscopy - The elemental composition of one- and two-rupee coins issued in different years by the Reserve Bank of India (RBI) was investigated using laser-induced breakdown... 相似文献
2.
In this paper, we classify static spherically symmetric (SS) perfect fluid space-times via conformal vector fields (CVFs) in f(T) gravity. For this analysis, we first explore static SS solutions by solving the Einstein field equations in f(T) gravity. Secondly, we implement a direct integration technique to classify the resulting solutions. During the classification, there arose 20 cases. Studying each case thoroughly, we came to know that in three cases the space-times under consideration admit proper CVFs in f(T) gravity. In one case, the space-time admits proper homothetic vector fields, whereas in the remaining 16 cases either the space-times become conformally flat or they admit Killing vector fields. 相似文献
3.
ABSTRACTWe study the structural, energetic and electronic properties of the structured water chain clusters within the density functional theory. We refer the structured water chains to those water clusters that have specific geometric patterns stretched along one direction. External electric field required to keep the structures open chain, thereby preventing them to form closed structures, is applied along the length of the chain. The structures are essentially periodic with basic repeating unit consisting of the corner- or edge-sharing 4-, 5- or 6-membered ring water clusters. Our calculations underscore the possible existence of such structured water clusters in the electrostatic environments, which we simulate in its simplicity employing a dipolar, uniform and static electric field. Analysis reveals that the 5-membered ring water chain clusters, i.e. the pentamer chain clusters have the lowest average dipole moment per water molecule while the threshold field, that marks the onset of the field-induced closure of the HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap, is highest, followed by that for the tetramer and hexamer chains. The results suggest that the pentamer chains are the most stable clusters over a wide range of electric fields. 相似文献
4.
Malak Azmat Ali G. Murtaza Afzal Khan Eman Algrafy Asif Mahmood Shahid M. Ramay 《International journal of quantum chemistry》2020,120(19):e26357
Highly spin-polarized ferromagnetic materials are essential for efficient spintronic devices. Here, 100% spin-polarized compounds Rb2TaZ6 (Z = Cl, Br) studied via density functional theory are reported. These compounds show stability in the ferromagnetic phase with cubic symmetry and half metallic behavior, thereby exhibiting a nonzero direct band gap in the spin-down channel and zero band gap in the spin-up configuration. The Ta-d sates contribute mainly to the net magnetic moments as explained by the crystal field theory and density of states. High Curie temperatures of 960.35 and 1021.74 K for Ra2TaCl6 and Rb2TaBr6, along with maximum spin polarizability, make these compounds favorable for efficient spintronic applications. 相似文献
5.
Hafiz Hamid Raza G. Murtaza Umm-e-Hani Nawaz Muhammad Shahid M. Ramay 《International journal of quantum chemistry》2020,120(24):e26419
Hydrogen can be utilized as an energy source; therefore, hydrogen storage has received the most appealing examination interest in recent years. The investigations of hydrogen storage applications center fundamentally around the examination of hydrogen capacity abilities of recently presented compounds. XSrH3 (X = K and Rb) compounds have been examined by density functional theory (DFT) calculations to uncover their different characteristics, as well as hydrogen capacity properties, for the first time. Studied compounds are optimized in the cubic phase, and optimized lattice constants are obtained as 4.77 and 4.99 Å for KSrH3 and RbSrH3, respectively. These hydrides have shown negative values of formation enthalpies as they are stable thermodynamically. XSrH3 might be used in hydrogen storage applications because of high gravimetric hydrogen storage densities, which are 2.33 and 1.71 wt% for KSrH3 and RbSrH3, respectively. Moreover, electronic properties confirm the semiconductor nature of these compounds having indirect band gaps of values 1.41 and 1.23 eV for KSrH3 and RbSrH3, respectively. In addition, mechanical properties from elastic constants such as Young modulus and Pugh's ratio, also have been investigated, and these compounds were found to satisfy born stability conditions. Furthermore, Pugh's ratio and Cauchy pressure show that these hydrides have a brittle nature. Furthermore, thermodynamic properties such as entropy and Debye temperature have been examined using the quasiharmonic Debye model for different temperatures and pressures. 相似文献
6.
Landa Purushottam Unnikrishnan V. B. Dattatraya Gautam Rawale Mansi Gujrati Surya Dev Mishra Sajeev T. K. Neelesh C. Reddy Srinivasa Rao Adusumalli Ram Kumar Mishra Vishal Rai 《Chemical science》2020,11(48):13137
Analytically pure proteins are indispensable for diverse applications, including therapeutics. Here, we report a methodology where a single amino acid, glycine, enables metal-free protein purification. This robust platform is enabled by a Gly-tag resin for site-specific capture, enrichment, and release through chemically triggered C–C bond dissociation by resonance-assisted electron density polarization.Gly-tag resin precisely captures and releases a protein with one glycine at the N-terminus. The user-friendly protocol delivers analytically pure protein free of metal contaminants. 相似文献
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8.
Quantitative determination of isoquinoline alkaloids and chlorogenic acid in Berberis species using ultra high performance liquid chromatography with hybrid triple quadrupole linear ion trap mass spectrometry 下载免费PDF全文
Awantika Singh Vikas Bajpai Sunil Kumar Kamal Ram Arya Kulwant Rai Sharma Brijesh Kumar 《Journal of separation science》2015,38(12):2007-2013
Berberis species are well known and used extensively as medicinal plants in traditional medicine. They have many medicinal values attributable to the presence of alkaloids having different pharmacological activities. In this study, a method was developed and validated as per international conference on harmonization guidelines using ultra high performance liquid chromatography with hybrid triple quadrupole‐linear ion trap mass spectrometry operated in the multiple reaction monitoring mode for nine bioactive compounds, including protoberberine alkaloids, aporphine alkaloids and chlorogenic acid. This method was applied in different plant parts of eight Berberis species to determine variations in content of nine bioactive compounds. The separation was achieved on an ACQUITY UPLC CSH? C18 column using a gradient mobile phase at flow rate 0.3 mL/min. Calibration curves for all the nine analytes provided optimum linear detector response (with R2 ≥0.9989) over the concentration range of 0.5–1000 ng/mL. The precision and accuracy were within RSDs ≤2.4 and ≤2.3%, respectively. The results indicated significant variation in the total contents of the nine compounds in Berberis species. 相似文献
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10.
Ebraheem Abdu Musad Saleh Abdullah Mohammed AL Dawsari Kakul Husain Ismail Hassan Kutty K.M.Lokanatha Rai 《Molecules (Basel, Switzerland)》2021,26(2)
A novel synthesis of thiazolo[2,3-b]quinazolines 4(a–e), pyrido[2′,3′:4,5]thiazolo[2,3-b]quinazolines {5(a–e), 6(a–e), and 7(a–e)}, pyrano[2′,3′:4,5]thiazolo[2,3-b]quinazolines 8(a–e), and benzo[4,5]thiazolo[2,3-b]quinazoloine9(a–e) derivatives starting from 2-(Bis-methylsulfanyl-methylene)-5,5-dimethyl-cyclohexane-1,3-dione 2 as efficient α,α dioxoketen dithioacetal is reported and the synthetic approaches of these types of compounds will provide an innovative molecular framework to the designing of new active heterocyclic compounds. In our study, we also present optimization of the synthetic method along with a biological evaluation of these newly synthesized compounds as antioxidants and antibacterial agents against the bacterial strains, like S. aureus, E. coli, and P. aeruginosa. Among all the evaluated compounds, it was found that some showed significant antioxidant activity at 10 μg/mL while the others exhibited better antibacterial activity at 100 μg/mL. The results of this study showed that compound 6(c) possessed remarkable antibacterial activity, whereas compound 9(c) exhibited the highest efficacy as an antioxidant. The structures of the new synthetic compounds were elucidated by elemental analysis, IR, 1H-NMR, and 13C-NMR. 相似文献