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21.
Kalipada Adhikari Sudip Chattopadhyay Barin Kumar De Amitava Sharma Ranendu Kumar Nath Dhiman Sinha 《Journal of computational chemistry》2013,34(15):1291-1310
A valence‐universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP‐VUMRCC method, unlike the traditional VUMRCC theory, allows divergence‐free homing‐in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N−1) electron basis manifold involving virtual functions such as 2h‐p and 3h‐2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C2H4 and C2H2 (X = D,T), and N2 and CO (X = D,T,Q) with Dunning's cc‐pVXZ bases have been investigated to determine all main and 2h‐p shake‐up and 3h‐2p double shake‐up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N‐electron closed shell systems. © 2013 Wiley Periodicals, Inc. 相似文献
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Eltayeb Fadul Arsalan Nizamani Saima Rasheed Achyut Adhikari Sammer Yousuf Shahida Parveen 《Natural product research》2020,34(17):2456-2464
AbstractA new sesquiterpene lactone geigerianoloide (1) and four known flavonoids axillarin (2), quercetin (3), 3-methoxy-5,7,3',4'-tetrahydroxy-flavone (4) and hispidulin (5) were isolated from Geigeria alata (DC) Oliv. & Hiern. (Asteraceae). Structures were deduced using 1H- and 13C- NMR spectroscopy, mass spectrometry, while the structure of compound 1 was also deduced using X-ray crystallography technique.Geigeria alata is traditionally used for diabetes, therefore compounds were tested for anti-glycation activity, in which compounds 2 and 3 showed potent activities (IC50 values of 246.97?±?0.83 and 262.37?±?0.22 µM, respectively) compared to IC50 value 294.50?±?1.5 µM of rutin. Moreover, compound 4 exhibited a comparable activity to rutin (IC50?=?293.28?±?1.34 µM). Compound 5 showed a weak activity.Compounds 2, 3, and 4 exhibited potent DPPH radical scavenging activity (IC50?=?0.1?±?0.00, 0.13?±?0.00 and 0.15?±?0.01 µM, respectively). Compounds 2, 3, and 4 demonstrated significant superoxide anion scavenging activity with IC50 values of 0.14?±?0.001, 0.17?±?0.00, and 0.11?±?0.006 µM, respectively. 相似文献
25.
Satyabrata Adhikari 《Journal of Experimental and Theoretical Physics》2020,131(3):375-384
Journal of Experimental and Theoretical Physics - In this work, we propose a probabilistic teleportation protocol to teleport a single qubit via three-qubit W-states using two-qubit measurement... 相似文献
26.
In this communication we describe the design and synthesis of five new conjugated polymers (P1–P5) with various π-electron conjugation bridges. Their structures were established by FTIR, 1H NMR spectroscopy, elemental analysis. The molecular weights of the polymers were estimated by gel permeation chromatographic technique. Further, their electrochemical, linear and nonlinear optical properties were investigated. The electrochemical band gaps of P1–P5 were found to be 1.72–2.35 eV. Their third-order nonlinear optical activities were studied by open aperture Z-scan technique, using a Q-switched, frequency doubled Nd:YAG laser producing 7 nano second laser pulses at 532 nm. Z-scan results reveal that the polymers exhibit self-defocusing nonlinearity and their operating mechanism involves reverse saturable absorption. The polymers showed strong optical limiting behavior due to effective two-photon absorption (2PA) with 2PA coefficients of the order of 10?11 m/W, which is comparable to that of good optical limiting materials in the literature. 相似文献
27.
Josephson oscillation of a superfluid Fermi gas 总被引:1,自引:0,他引:1
S. K. Adhikari 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2008,47(3):413-419
Using the complete numerical solution of a time-dependent
three-dimensional mean-field model we
study the Josephson oscillation of a superfluid Fermi gas (SFG) at zero temperature formed in a combined axially-symmetric
harmonic plus one-dimensional periodic optical-lattice (OL) potentials after displacing the harmonic trap along the axial
OL
axis. We study the dependence of Josephson frequency on the strength of the OL potential. The Josephson frequency decreases
with increasing strength as found in the experiment of Cataliotti et al. [Science 293, 843 (2001)] for a Bose-Einstein condensate and of the experiment of Pezzè et al. [Phys. Rev. Lett. 93, 120401 (2004)] for an ideal Fermi gas. We demonstrate a
breakdown of Josephson oscillation in the SFG for a large displacement
of the harmonic trap. These features of Josephson oscillation of a SFG can be tested experimentally. 相似文献
28.
A simple method for the amperometric estimation of N-cyclohexyl-2-benzothiazole sulphenamide, N-dicyclohexyl-2-benzothiazole sulphenamide, 2-(morpholinothio)benzothiazole and N-tert.-butyl-2-benzothiazole sulphenamide is reported. The results are obtained within 5 min and are correct within +/- 2.0%. 相似文献
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30.
Swagata Chakraborty Susmitha A. L. Ramakrishna V. Hosur 《Magnetic resonance in chemistry : MRC》2012,50(9):587-591
Direct detection of 13C nucleus can be used as a valuable alternative where 1H detection poses a challenge due to relaxation effects, chemical exchange and poor chemical shift dispersion. In this context, we have designed a suite of 2D 13Cα‐detected hNCA experiments that provide sequential correlations of 13Cα with 15N on one hand and efficient spectroscopic labeling of certain groups of residues, namely, Gly, Ala, Ser and Thr, on the other. These residues act as checkpoints in the sequential walk, which in turn offer new possibilities of backbone assignment of small proteins from a set of 2D experiments, thereby providing great economy in terms of spectrometer time. The direct identification of peptide segments around Gly, Ala, Ser and Thr residues along a protein chain will be highly valuable for deriving important information on sites of ligand binding, phosphorylation, inhibitor/substrate binding, understanding protein folding pathways, comprehending local conformational dynamics etc. without having to obtain complete sequence‐specific assignments, which can be time consuming and at times formidable, especially in large proteins. We have illustratively demonstrated the multifaceted applications of these variants of 2D experiments on ubiquitin and M‐crystallin. We foresee that these 2D hNCA experiments will provide economic and efficient strategies for studying the structure and function of proteins. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献