Linear and Nonlinear Optical Properties in Spherical Quantum Dots

We calculate the energy eigenvalues and the sate functions of one-electron Quantum Dot （QD） by using a combination of Quantum Genetic Algorithm （QGA） and Hartre-Fock-Roothaan （HFR） method. The linear and the third-order nonlinear optical absorption coefficients for the 1s-1p, 1p-1d, and 1d-1f transitions are examined as a function of the incident photon energy for three different values of the stoichiometric ratio. The results show that the stoichiometric ratio, impurity, relaxation time, and dot size have great influence on the optical absorption coefficients of QDs.     

Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis,crystal structures,DFT calculations,and molecular docking

Molecular Diversity - The World Health Organization (WHO) report shows that diabetes mellitus (DM) will be one of the ten deadly diseases in the near future. The best way to prevent DM is to...     

含黄酮的三价铁配合物合成及其药理性质(英文)

3,3,4,7-四羟基黄酮与1,3-二环己基碳二亚胺在4-二甲胺吡啶存在下反应,得到2,2-双(3,3,4,7-四羟基黄酮)1,3-二环己基碳二亚胺。三价金属离子与上述合成得到的配体螯合,对此四面体结构的双核Fe(Ⅲ)配合物的血液学及病理学数据进行了讨论,同时研究了合成的配体作为螯合剂清除鼠肝胰组织中超载的铁的能力。结果表明作为口服药其作为双齿配体的螯合能力与市售用于治疗地中海贫血的药物"去铁敏"相近。     

Effect of Ge4+ and Mg2+ doping on superconductivity,fluctuation induced conductivity and interplanar coupling of TlSr2CaCu2O7−δ superconductors

Substitution of Ge⁴⁺ in place of Cu in Tl_0.85Cr_0.15Sr₂CaCu_2?xGe_xO_7?δ (x = 0–0.6) showed initial increase in zero critical temperature value, T_{c zero} from 98 K (x = 0) to 100 K (x = 0.1) and in the range of 85–86 K for x = 0.2–0.3. The slow decrease in T_{c zero} is unexpected as tetravalent Ge⁴⁺ substitution is expected to strongly reduce hole concentration in the samples and suppress T_{c zero}. Excess conductivity analyses of resistance versus temperature data based on Asmalazov–Larkin (AL) theory revealed that the substitution induced 2D-to-3D transition of fluctuation induced conductivity with the highest transition temperature, T_2D–3D observed at x = 0.1. FTIR spectroscopy analysis indicates Ge⁴⁺ substitution cause reduction in CuO₂/GeO₂ interplanar distance while our calculation based on Lawrence–Doniach model revealed highest superconducting coherence length, ξ_c(0) and interplanar coupling, J at x = 0.3. On the other hand, substitution of divalent Mg²⁺ for Ca²⁺ in (Tl_0.5Pb_0.5)(Sr_1.8Yb_0.2)(Ca_1?yMg_y)Cu₂O₇ (y = 0–1.0), which is not expected to directly vary hole concentration, surprisingly caused T_{c zero} to increase from 89.6 K (y = 0) to an optimum value of 95.9 K (y = 0.6) before decreasing with further increase in y. Excess conductivity analyses showed 2D-to-3D transition of fluctuation induced conductivity for all samples where the highest T_2D–3D was at y = 0.4. Similar calculation revealed highest values of ξ_c(0) and J also at y = 0.4. FTIR analysis of the samples indicates inequivalent Cu(1)O(2)Pb/Tl lengths and possible tilting of CuO₂ plane as a result of Mg²⁺ substitution. The increased ξ_c(0) and J as a result of the Ge⁴⁺ and Mg²⁺ substitutions are suggested to contributed to sustenance of superconductivity above 80 K in the samples.     

Effect of electron doping on the magnetic correlations in the bilayered brownmillerite compound Ca(2.5-x)La(x)Sr(0.5)GaMn2O8: a neutron diffraction study

The effect of electron doping on the magnetic properties of the brownmillerite type bilayered compounds has been investigated by neutron powder diffraction in La substituted Ca(2.5-x)La(x)Sr(0.5)GaMn(2)O(8) compounds (x = 0.05 and 0.1), in comparison with the undoped compound (x = 0). In all compounds, a long-range three-dimensional collinear antiferromagnetic (AFM) structure is found below the Néel temperature T(N) of the respective compound, whereas, well above T(N), three-dimensional short-range magnetic ordering is observed. In the intermediate temperature range just above T(N), a strong effect of electron doping (La substitution) on the magnetic correlations has been observed. Here, a short-range AFM correlation with a possible dimensionality of three has been found for substituted compounds (x = 0.05 and 0.1) as compared to the reported two-dimensional long-range AFM ordering in the parent compound. With increasing electron doping, a decrease in T(N) is also observed. The short-range magnetic correlations set in over a large temperature range above T(N). A magnetic phase diagram in the x-T plane is proposed from these results.     

Diffusion of water in molecular magnet Cu(0.75)Mn(0.75)[Fe(CN)6]·7H2O

Here we report the dynamical behaviour of water in Prussian blue analogue (PBA) Cu(0.75)Mn(0.75)[Fe(CN)(6)]·7H(2)O molecular magnet in the temperature range 260-360 K as studied using the quasielastic neutron scattering technique. While significant quasielastic broadening is observed in the hydrated sample, no broadening was observed in the dehydrated one. Data analysis showed that the observed quasielastic broadening in Cu(0.75)Mn(0.75)[Fe(CN)(6)]·7H(2)O corresponds to the dynamics of the non-coordinated water molecules at the 32f site and the coordinated water molecules at the 24e site, existing in the cavities created by the absence of Fe(CN)(6) units. The non-coordinated water molecules at 8c interstitial sites do not contribute to the broadening, suggesting that they are immobile at least within the time window of the spectrometer used. Behaviour of the elastic incoherent structure factor is consistent with the model where the water molecules undergo translational diffusion localized within the cavity of 5.1 ?. While all the non-coordinated water molecules at the 32f site are dynamic over the entire range of temperatures, the coordinated ones at the 24e site become progressively dynamic with temperature. The water molecules were found to undergo hindered (~1.16 × 10(-5) cm(2) s(-1) at 300 K) diffusion compared to bulk water and the diffusivity followed Arrhenius behaviour within the measured temperature range with an activation energy of 1.26 kcal mol(-1).     

Effects of the bond dilution on the phase diagrams of a spin-1 transverse Ising model with crystal field interaction on a honeycomb lattice

A bond diluted spin-1 Ising model with crystal and transverse field interactions is examined for honeycomb lattice by introducing an effective field approximation that takes into account the correlations between different spins that emerge when expanding the identities. The effects of the crystal field as well as the transverse field and dilution on the phase diagrams and order parameter m_z are discussed in detail. A number of interesting and unusual phenomena such as reentrant phenomena and three successive phase transitions originating from the crystal field as well as the transverse field and bond dilution have been found.     

On the solvability of initial boundary value problems for nonlinear time-dependent Schrödinger equations

In this paper, we study the initial boundary value problems for a nonlinear time-dependent Schrödinger equation with Dirichlet and Neumann boundary conditions, respectively. We prove the existence and uniqueness of solutions of the initial boundary value problems by using Galerkin’s method.     

Thioxanthone–carbazole as a visible light photoinitiator for free radical polymerization

A thioxanthone (TX) derivative with the additional carbazole chromophore, namely thioxanthone‐carbazole (TX‐C) was synthesized and characterized. The photophysical properties and its efficiency to polymerize methyl methacrylate both in the presence and absence of N,N‐dimethylaniline (DMA) as coinitiator was investigated and compared with that of the commercially available TX. TX‐C was found to display better photophysical properties and in both cases initiate polymerization more efficiently. Detailed real‐time Fourier transform infrared studies revealed that high polymerization rates can be obtained when TX‐C in conjunction with DMA was used. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010