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1.
In this article, we apply a novel time‐dependent discrete variable representation (TDDVR) method proposed by Barkakaty and Adhikari to investigate tunneling through an Eckart barrier. This semi‐classical method is theoretically rigorous and straightforward to implement. Among the TDDVR formulations, this report presents the first derivation of a rigorous form of quantum force (QF) for the present perspective. The validity of this semi‐classical approach is demanded based on the excellent agreement of the tunneling probability with the corresponding quantum results. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 相似文献
2.
Summary A series of new five-coordinate complexes of cobalt(II) of the type, dihalotris-(2-substituted imidazole)cobalt(II), of formulae Co(2-MeIm)3Cl2, Co(2-EtIm)3X2 (X = Cl, Br, I) and Co(2-i-PrIm)3I2, were synthesized and characterized by elemental analyses, electrolytic conductivity, diffuse reflectance as well as by solution spectra, i.r. and far i.r. spectra, x-ray powder pattern and magnetic susceptibility measurements. The mass spectra of the complexes did not exhibit peaks due to the molecular ions, but only showed the ligand fragmentation patterns. The t.g.a. and d.t.a. measurements were also carried out for the complexes. 相似文献
3.
The catalytic reaction of cis-bisglycinato copper(II) monohydrate in the presence of hydrogen peroxide leads to hydroxylation of phenol to give catechol and hydroquinone (1:1.2 ratio) in good yield. 2,6-Dimethylphenol can be hydroxylated by hydrogen peroxide and a catalytic amount of cis-bisglycinato copper(II) monohydrate to give an aggregate of 1,4-dihydroxy-2,6-dimethylbenzene and 2,6-dimethylphenol. A similar reaction of o-cresol gives 2,5-dihydroxytoluene. The reactivity of cis-bisglycinato copper(II) monohydrate in hydrogen peroxide with o-cresol is 4.5 times faster than that of a similar reaction by trans-bisglycinato copper(II) monohydrate. A catalytic reaction of cis-bisglycinato copper(II) monohydrate with aniline in aqueous hydrogen peroxide gives polyanilines in the form of pernigraniline with different amounts of Cu(OH)2 attached to them. The two major components of polyanilines obtained have Mn values of 1040 and 1500, respectively. Resistance of films of these polyanilines increases with temperatures from 40 degrees C to a maximum value at 103 degrees C and then decreases in the region of 103-150 degrees C, showing the property of a thermolectric switch. The aggregate prepared from hydroxylation of 2,6-dimethylphenol shows a similar property in the region of 30-180 degrees C. 相似文献
4.
Md. Aquil Akhter Panchanan Pramanik Mukul Biswas 《Journal of Polymer Science.Polymer Physics》1987,25(2):339-352
Poly[(N-benzyldiphenylamino)methane] was synthesized by the condensation polymerization of benzyldiphenylamine and formalin (30% HCOH in water) and examined for electrical and optoelectronic properties. Dark conductivity and photoconductivity of the polymer film were investigated by steady-state measurements. Current-voltage characteristics and intrinsic photoconduction of the polymer in the visible wavelength range were studied. A superlinear current increase is tentatively explained in the light of the Poole-Frenkel effect. Dielectric constant and dielectric loss parameters of the polymer are independent of frequency (50 Hz–10 kHz) and temperature (273–323 K), respectively. The growth and decay rates of the photocurrent depend on the applied voltage, and the photocurrent varies directly with the light intensity. The activation energies for dark conductivity and photoconductivity are 1.16 eV and 1.05 eV, respectively, and the optical energy band gap as evaluated from absorption coefficient spectra is 2.86 eV. 相似文献
5.
Dipsikha Bhattacharya Sumanta K. Sahu Indranil Banerjee Manasmita Das Debashish Mishra Tapas K. Maiti Panchanan Pramanik 《Journal of nanoparticle research》2011,13(9):4173-4188
In this article, we report the design and synthesis of a series of well-dispersed superparamagnetic iron oxide nanoparticles
(SPIONs) using chitosan as a surface modifying agent to develop a potential T
2 contrast probe for magnetic resonance imaging (MRI). The amine, carboxyl, hydroxyl, and thiol functionalities were introduced
on chitosan-coated magnetic probe via simple reactions with small reactive organic molecules to afford a series of biofunctionalized
nanoparticles. Physico-chemical characterizations of these functionalized nanoparticles were performed by TEM, XRD, DLS, FTIR,
and VSM. The colloidal stability of these functionalized iron oxide nanoparticles was investigated in presence of phosphate
buffer saline, high salt concentrations and different cell media for 1 week. MRI analysis of human cervical carcinoma (HeLa)
cell lines treated with nanoparticles elucidated that the amine-functionalized nanoparticles exhibited higher amount of signal
darkening and lower T
2 relaxation in comparison to the others. The cellular internalization efficacy of these functionalized SPIONs was also investigated
with HeLa cancer cell line by magnetically activated cell sorting (MACS) and fluorescence microscopy and results established
selectively higher internalization efficacy of amine-functionalized nanoparticles to cancer cells. These positive attributes
demonstrated that these nanoconjugates can be used as a promising platform for further in vitro and in vivo biological evaluations. 相似文献
6.
Synthesis of Nitrogen Doped Multilayered Graphene Flakes: Selective Non‐enzymatic Electrochemical Determination of Dopamine and Uric Acid in presence of Ascorbic Acid.
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Sudip Biswas Rashmita Das Dipanjan Chakraborty Rajib Bandhyopadhyay Panchanan Pramanik 《Electroanalysis》2015,27(5):1253-1261
Nitrogen doped multilayered graphene (NDMLG) is synthesized by annealing the black fluffy mass obtained by decomposing the complex prepared from Zn(OAc)2, diethanolamine and triethanolamine. The NDMLG has been characterized by HRTEM, FESEM, XRD, XPS, Raman spectroscopy, BET which indicate formation of nitrogen doped multilayer graphene flakes with high surface area. NDMLG shows better electrochemical oxidation property towards Dopamine, Uric acid and Ascorbic acid. The linear response ranges for determination of DA, UA and AA are 0.5–150 µM, 3–60 µM and 80–2000 µM respectively and the detection limits (S/N=3) are 15 nM, 15 nM, 580 nM, respectively in the mixture. 相似文献
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8.
Panchanan Puzari Biplab Sarkar Satrajit Adhikari 《International journal of quantum chemistry》2005,105(3):209-224
The time‐dependent discrete variable representation (TDDVR) of a wave function with grid points defined by the Hermite part of the Gauss–Hermite (G‐H) basis set introduces quantum corrections to classical mechanics. The grid points in this method follow classical trajectory and the approach converges to the exact quantum formulation with sufficient trajectories (TDDVR points) but just with a single grid point; only classical mechanics performs the dynamics. This newly formulated approach (developed for handling time‐dependent molecular quantum dynamics) has been explored to calculate vibrational transitions in the inelastic scattering processes. Traditional quantum mechanical results exhibit an excellent agreement with TDDVR profiles during the entire propagation when enough grid points are included in the quantum‐classical dynamics. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
9.
Ronald E. Banks Robert N. Haszeldine Panchanan Mitra Thomas Myerscough Sydney Smith 《高分子科学杂志,A辑:纯化学与应用化学》2013,50(8):1325-1343
Perfluoro- 2,5-diazahexane- 2,5-dioxyl and a polymeric product resulting from its reaction with trifluoronitrosomethane have been used to cross-link elastomeric copolymers prepared from trifluoronitrosomethane, tetrafluoroethylene, and hexafluorobuta- 1,3-diene. The dioxyl, a diradical, is an effective vulcanizing agent at room temperature, and its polymeric derivative is similarly useful at elevated temperatures, presumably via in situ formation of diradicals which effect cross-linking. The thermal stabilities of the vulcanizates obtained are very similar to those of the raw elastomers. 相似文献
10.
We have used the time-dependent discrete variable representation (TDDVR) method to simulate the photoabsorption spectrum of pyrazine. The time-dependent molecular dynamics of pyrazine after excitation to the S2 electronic state is considered as a benchmark to investigate the S2 absorption spectrum. We have carried out the dynamics on a basic four-mode model of pyrazine with the inclusion of five major modes as well as the rest of the vibrational modes as bath modes. Investigations reveal the effect of bath modes such as energy and population transfer from the subsystem to the bath. Calculated results demonstrate excellent agreement with traditional quantum-mechanical findings during the entire propagation and converge to the exact quantum results when enough gridpoints are used. It appears that TDDVR, as a numerical quantum dynamics methodology, is a good compromise between accuracy and speed. 相似文献