卤代苯和苯酚衍生物的位电荷密度能和log K_(ow)与-lg LC_(50)的QSAR研究

以简易的量子化学方法计算了二十多种卤代苯和苯酚衍生物的FMO位电荷密度能 ,并进行定量结构—活性相关 (quantitativestructurebiodegradability)研究 ,获得满意的结果 .最后从生物酶促反应本质、污染物 -生物酶的轨道控制反应角度对QSAR提出新的解释     

The molecular electrostatic potential of some simple molecules

The calculation of the molecular electrostatic potential from simplified models of the electron density is considered. Results are shown for water, hydrogen fluoride and ammonia. Little loss of accuracy is evident when the density is represented by a linear sum of well-chosen Gaussians. When these are further simplified into sets of point charges the inner parts of the molecule are poorly represented. More elaborate point moments make the representation worse. On the other hand a mixed representation with point charges and one diffuse Gaussian gives all the essential features of the potential of these molecules.     

OH分子基态（X2Π）的结构与势能函数

采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X²Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理，导出了OH分子基态(X²Π)的合理离解极限，采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(B_e，α_e，ω_e和ω_eχ_e)，计算结果与实验数据符合得相当好. 关键词： OH分子 2Π)')" href="#">基态(X²Π) 势能函数     

Colloidal microstructure of binary systems and model creams stabilized with an alkylpolyglucoside non-ionic emulsifier

The aim of this study was to examine the lyotropic potential of an alkylpolyglucoside mixed emulsifier (Cetearyl glucoside&Cetearyl alcohol), which belongs to the new generation of natural (sugar) surfactants, and to elaborate the potential stabilization mechanism and relation between the colloid microstructure and water distribution within the systems. Polarization and ordinary light as well as transmission electron microscopy, wide and small-angle X-ray diffraction, thermal analysis and rheological measurement were employed for the systems characterization.It was suggested that Cetearyl glucoside&Cetearyl alcohol stabilizes the o/w creams by synergistic effects of viscoelastic hydrophilic gel of lamellar type and lipophilic gel network built up from cetostearyl alcohol semi-hydrates as well as by lamellar liquid crystalline bilayers surrounding the oil droplets. The hydrophilic gel consists of mixed cetearyl glucoside/cetearyl alcohol crystalline bilayers entrapping the water interlamellarly by hydrogen bonding. It is also showed that oil addition into the chosen binary system influences the creams microstructure significantly, which particularly reflects onto the mode of water distribution within the creams and consequently their potential of skin hydration.     

关于某些调和函数

用H表示形如f(z)=h(z) g(z)的调和函数族,其中h和g是单位圆盘内的解析函数.本文考虑H的三类子族函数.其中的两族为PH(α)=f∶Ref(z)z≥α和NH(α)=f∶Ref(z)θz≥θα,其中0≤α<1和θ=argz.本文得到了函数f属于其中一族的一个充分必要条件,并且获得了一些系数不等式和偏差定理.     

On the multistability of spatial solitons in waveguide and optical lattice

Properties of spatial solitons in channel waveguide and optical lattice are studied with the help of projection operator approach. The nonlinearity is assumed to be of cubic-quintic type. The stability consideration of the fixed point solutions of the ODE’s governing the evolution of soliton parameters indicates to the existence of more than one branch of soliton, giving rise to multistability. Explicit numerical analysis gives more information than the standard Vakhitov–Kolokov criterion. A systematic numerical simulation of the soliton profile gives detailed information about the nature of trapping and structure of the different branches of the pulse. It is observed that even under different launching conditions the solitons do not radiate but get trapped.     

On Domains in Which Harmonic Functions Satisfy Generalized Mean Value Properties

Potential Analysis - Assume that a bounded domain Ω??N (N ≥ 2) has the property that there exists a signed measure µ with compact support in Ω such that, for every...     

极性晶体中表面磁极化子的温度依赖性

本文讨论电子和体纵光学声子耦合弱,与表面光学声子耦合强时对表面磁极化子的温度特性的影响,用线性组合算符法研究表面磁极化子的振动频率和诱生势的温度依赖性.对AgCl晶体进行了数值计算.结果表明,极化子的振动频率和诱生势随温度的升高而减小.