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31.
Arindam Kumar Naskar Mahasin Gazi Chiranjib Barman Saheli Chowdhury Mitali Mondal Debasis Ghosh Bikash Sinha Argha Deb 《Journal of Radioanalytical and Nuclear Chemistry》2018,315(2):273-283
The main aim of the study is to present an evaluation of radon concentration in underground water of Bakreswar and Tantloi geothermal region which is mainly used for drinking purposes of the local people. Water samples were collected from tube-wells at 173 different locations. The radon (222Rn) concentration level was observed to fluctuate widely between 3.3 and 803.8 Bq/l with an average of 106.8 Bq/l. Nearly 42% of the samples had radon concentration above the safe limit of 100 Bq/l recommended by World Health Organisation (WHO) and European Union Commission (EU). Considering the WHO and International Commission on Radiological Protection recommended water consumption rate for adults (730 l/year) the corresponding total annual effective dose of the samples were estimated to assess the probable health risk. Total annual effective dose of the samples were varied between 16.72 and 4079.47 µSv/year with an average value of 541.92 µSv/year. About 95% samples exceed the WHO and EU Commission proposed safe limit of 100 µSv/year. 相似文献
32.
Chaudhuri RK Freed KF Chattopadhyay S Sinha Mahapatra U 《The Journal of chemical physics》2008,128(14):144304
Multireference M?ller-Plesset (MRMP) perturbation theory [K. Hirao, Chem. Phys. Lett. 190, 374 (1992)] is modified to use improved virtual orbitals (IVOs) and is applied to study ground state potential energy curves for isomerization and dissociation of the N2H2 and C2H4 molecules. In contrast to traditional MRMP or multistate multiconfiguration quasidegenerate perturbation theory where the reference functions are obtained from (often difficult to converge) state averaged multiconfiguration self-consistent field methods, our reference functions are represented in terms of computationally efficient IVOs. For convenience in comparisons with other methods, a first order complete active space configuration interaction (CASCI) calculation with the IVOs is followed by the use of the IVOs in MRMP to incorporate residual electron correlation effects. The potential energy curves calculated from the IVO-MRMP method are compared with computations using state-of-the-art coupled cluster singles and doubles (CCSD) methods and variants thereof to assess the efficacy of the IVO-MRMP scheme. The present study clearly demonstrates that unlike the CCSD and its variants, the IVO-MRMP approach provides smooth and reliable ground state potential energy curves for isomerization of these systems. Although the rigorously size-extensive completely renormalized CC theory with noniterative triples corrections (CR-CC(2,3)) likewise provides relatively smooth curves, the CR-CC(2,3) calculations overestimate the cis-trans barrier height for N2H2. The ground state spectroscopic constants predicted by the IVO-CASCI method agree well with experiment and with other highly correlated ab initio methods. 相似文献
33.
34.
Avigyan Naskar Kousik Kumar Bhanja Rakesh Kumar Roy Dr. Niladri Patra 《Chemphyschem》2023,24(21):e202300306
Mutations in multi-domain leucine-rich repeat kinase 2 (LRRK2) have been an interest to researchers as these mutations are associated with Parkinson's disease. G2019S mutation in LRRK2 kinase domain leads to the formation of additional hydrogen bonds by S2019 which results in stabilization of the active state of the kinase, thereby increasing kinase activity. Two additional hydrogen bonds of S2019 are reported separately. Here, a mechanistic picture of the formation of additional hydrogen bonds of S2019 with Q1919 (also with E1920) is presented using ‘active’ Roco4 kinase as a homology model and its relationship with the stabilization of the ‘active’ G2019S LRRK2 kinase. A conformational flipping of residue Q1919 was found which helped to form stable hydrogen bond with S2019 and made ‘active’ state more stable in G2019S LRRK2. Two different states were found within the ‘active’ kinase with respect to the conformational change (flipping) in Q1919. Two doubly-mutated systems, G2019S/Q1919A and G2019S/E1920 K, were studied separately to check the effect of Q1919 and E1920. For both cases, the stable S2 state was not formed, leading to a decrease in kinase activity. These results indicate that both the additional hydrogen bonds of S2019 (with Q1919 and E1920) are necessary to stabilize the active G2019S LRRK2. 相似文献
35.
36.
Jnan Prakash Naskar Chiranjan Biswas Liping Lu Miaoli Zhu 《Journal of chemical crystallography》2011,41(4):502-507
Abstract
Schiff-base condensation of a equimolar proportion of diacetyl-monoxime monohydrazone and 1-methylimidazole-2-carboxaldehyde in methanol gives rise to the imidazole azine, 3-(1-methylimidazol-2-yl)methylenehydrazonobutan-2-one oxime(HL). Reaction of 1:1 stoichiometric proportion of HL with copper(II)perchlorate hexahydrate in methanol yields a dimeric oximato bridged copper compound, [Cu2L2(H2O)2](ClO4)2 (1). The compound is characterized by C, H and N analyses, FT-IR, ESI–MS, conductivity measurement, UV–Vis spectra and X-ray single crystal diffraction. The title compound (1) crystallizes in the monoclinic space group P21/c with a = 6.8533 (8), b = 18.413 (2), c = 11.7399 (14) ?, β = 93.685 (2)°, V = 1478.4 (3) ?3 and Z = 2. The geometry around each copper center is distorted square pyramidal. The copper(II) dimer shows antiferromagnetic interaction mediated by symmetric disposition of oximato groups. 相似文献37.
Jnan P. Naskar Chiranjan Biswas Nirmalya Bandyopadhyay James P. S. Walsh Floriana Tuna Miaoli Zhu 《Journal of Coordination Chemistry》2016,69(15):2329-2341
Reaction of the Schiff base, 1-(4-methylimidazol-5-yl) phenylhydrazonopropane-2-one oxime (LH), with copper(II) perchlorate hexahydrate and copper(II) nitrate trihydrate in a 1 : 1 M proportion in methanol affords [Cu2L2(H2O)(ClO4)](ClO4) (1) and [Cu2L2(H2O)2](NO3)2] (2) in moderate yields. Both 1 and 2 have been characterized by elemental analysis, ESI-MS, FT-IR, UV–vis absorption spectroscopy, EPR, electric conductivity, and magnetic susceptibility measurements. The X-ray crystal structures of 1·CH3COCH3 and 2 have been determined. Both compounds are dinuclear copper(II) complexes, with each copper μ2-bridged by two oxime ligands in a μ2-η1,η2 fashion. Variable temperature magnetic studies on 1 and 2 show that both compounds are dominated by an antiferromagnetic coupling through the oxime bridges. 相似文献
38.
Prasad A Dana SK Karnatak R Kurths J Blasius B Ramaswamy R 《Chaos (Woodbury, N.Y.)》2008,18(2):023111
Recently, the phase-flip bifurcation has been described as a fundamental transition in time-delay coupled, phase-synchronized nonlinear dynamical systems. The bifurcation is characterized by a change of the synchronized dynamics from being in-phase to antiphase, or vice versa; the phase-difference between the oscillators undergoes a jump of pi as a function of the coupling strength or the time delay. This phase-flip is accompanied by discontinuous changes in the frequency of the synchronized oscillators, and in the largest negative Lyapunov exponent or its derivative. Here we illustrate the phenomenology of the bifurcation for several classes of nonlinear oscillators, in the regimes of both periodic and chaotic dynamics. We present extensive numerical simulations and compute the oscillation frequencies and the Lyapunov spectra as a function of the coupling strength. In particular, our simulations provide clear evidence of the phase-flip bifurcation in excitable laser and Fitzhugh-Nagumo neuronal models, and in diffusively coupled predator-prey models with either limit cycle or chaotic dynamics. Our analysis demonstrates marked jumps of the time-delayed and instantaneous fluxes between the two interacting oscillators across the bifurcation; this has strong implications for the performance of the system as well as for practical applications. We further construct an electronic circuit consisting of two coupled Chua oscillators and provide the first formal experimental demonstration of the bifurcation. In totality, our study demonstrates that the phase-flip phenomenon is of broad relevance and importance for a wide range of physical and natural systems. 相似文献
39.
Queueing Systems - We consider strategic arrivals to a FCFS service system that starts service at a fixed time and has to serve a fixed number of customers, for example, an airplane boarding... 相似文献
40.
Journal of Solution Chemistry - Thermodynamics of the protonation of chelidamic acid (4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid) was studied using potentiometry and calorimetry in... 相似文献