二氢叶酸还原酶抑制剂的量子化学研究——吡啶并嘧啶类衍生物的定量构效关系

利用量子化学方法,将二氢叶酸还原酶抑制剂--吡啶并嘧啶类衍生物的电子结构进行了计算分析和线性的拟合.结果表明化合物的5位取代基的体积,最低空轨道的能级,分子偶极矩,能级差有着显著的相关性.回归分析得到了相关性好的相关模型（R=0.93）.     

甘草酸及其衍生物的活性研究进展

甘草酸是甘草中的重要成分之一,具有广泛的药理活性,尤其是其衍生物具有显著的抗炎、抗乙肝病毒、抗艾滋病毒等活性.综述了近年来国内外专家对甘草酸及其衍生物的药理活性研究新进展.     

环糊精及其衍生物在环境治理中的研究进展

概述了环糊精的化学、物理性质及结构特征,环糊精及其衍生物处理有机污染物和重金属离子的作用机理．通过对环糊精在环境治理中研究及应用的现状分析,总结了环糊精在环境治理方面存在的缺陷及今后研究的方向．     

Antioxidizing component,musizin, inrumex japonicus houtt

A substance with antioxidant properties was obtained from the hexane extract of roots ofRumex japonicus Houtt. The active component of the hexane extract was isolated and characterized as 2-acetyl-1,8-dihydroxy-3-methyl naphthalene, trivially named musizin (MUS). The antioxidant activities of MUS in six types of fats and oils were higher than that of butyl hydroxyanisole (BHA) and δ-tocopherol (δ-TOC). Together, TOC and MUS have a synergistic effect, because comparable amounts of either had lower antioxidant activity than various combinations of the two antioxidants. When we studied the antioxidant properties of a mixture of MUS and δ-TOC with methyl linoleate (MeLH), we found that the rates of destruction of the two antioxidants were comparable, but that their destruction occurred sequentially, with MUS first followed by δ-TOC, after which the oxidation of MeLH quickly occurred. Comparison of the antioxidant activity of MUS and its analogs suggests that only one of the two hydroxyl groups in MUS is involved in its antioxidant activit. Intermolecular hydrogen bonding may be involved.     

5-氨基-3-氰基-1-(2,6-二氯-4-三氟甲基苯基)吡唑的合成方法概述及研究

以2,6-二氯-4-三氟甲基苯胺为原料,经重氮化和环化反应得到5-氨基-3-氰基-1-(2,6-二氯-4-三氟甲基苯基)吡唑,本方法工艺操作简单,易于工业化生产。收率85%,纯度为95%。     

苯胺类缓蚀剂的量子化学研究

用量子化学半经验计算方法CNDO/2程序,研究了苯胺类缓蚀剂的电子性质与缓蚀性能的关系。结果表明质子化的胺基是苯胺衍生物与金属作用的活性部位。提出了该类分子作为酸性介质中金属缓蚀剂在铁表面形成吸附膜的作用机理。     

A tree approach to options pricing under regime-switching jump diffusion models

A simple, efficient tree is developed to price options in a very general regime-switching jump diffusion model. Under this model, the switching rates of the switching process depend on the underlying stock price process. Sufficient conditions that guarantee the positivity of branch probabilities are provided. Using the regime-switching tree, we approximate Heston's stochastic volatility model with an additional jump component. Finally, we illustrate the effectiveness of the tree method by several numerical examples.     

A pseudo-spectral scheme for the approximate solution of a time-fractional diffusion equation

We consider an initial-boundary-value problem for a time-fractional diffusion equation with initial condition u₀(x) and homogeneous Dirichlet boundary conditions in a bounded interval [0, L]. We study a semidiscrete approximation scheme based on the pseudo-spectral method on Chebyshev–Gauss–Lobatto nodes. In order to preserve the high accuracy of the spectral approximation we use an approach based on the evaluation of the Mittag-Leffler function on matrix arguments for the integration along the time variable. Some examples are presented and numerical experiments illustrate the effectiveness of the proposed approach.     

A new high accuracy method for two-dimensional biharmonic equation with nonlinear third derivative terms: application to Navier–Stokes equations of motion

In this paper, we propose a new compact fourth-order accurate method for solving the two-dimensional fourth-order elliptic boundary value problem with third-order nonlinear derivative terms. We use only 9-point single computational cell in the scheme. The proposed method is then employed to solve Navier–Stokes equations of motion in terms of streamfunction–velocity formulation, and the lid-driven square cavity problem. We describe the derivation of the method in details and also discuss how our streamfunction–velocity formulation is able to handle boundary conditions in terms of normal derivatives. Numerical results show that the proposed method enables us to obtain oscillation-free high accuracy solution.     

Recent Progress of Bismuth Effect on All-Inorganic Lead-Free Metal Halide Derivatives: Crystals Structure,Luminescence Properties,and Applications

Bismuth (Bi³⁺)-included lead-free metal halide (LFMH) materials attract much attention in lighting, display, photodetectors, X-ray detectors, and photovoltaic fields, due to the tunable luminescence and optoelectronic performance in response to crystal and electronic structure, morphology, and particle sizes. This review summarizes Bi³⁺-included LFMH materials about their preparation approach, crystal and electronic structure properties, luminescence performance, and emerging applications. Notably, Bi³⁺ ions not only can act as framework cation to construct stable LFMH structure, but can also incorporate into LFMH materials as activators or sensitizers to generate remarkable luminescence tuning and band engineering. The Bi³⁺ effect on the luminescence and optoelectronic properties of LFMH materials, including, promotion of exciton localization, enhancement of light absorption in near-ultraviolet region, action as sensitizer ions to transfer energy to rare earth or transition metal ions and emission of highly-efficient light is systematically summarized. The proposed structure-luminescence relationship offers guidance for the optimization of current Bi³⁺-included LFMH materials and the exploitation of new LFMH derivatives.