A group additivity methodology for predicting the thermochemistry of oxygen-containing organosilanes

A combinatorial approach was applied to devise a set of reference Si–C–O–H species that is used to derive group-additivity values (GAVs) for this class of molecules. The reference species include 62 stable single-bonded, 19 cyclic, and nine double-bonded Si–C–O–H species. The thermochemistry of these reference species, that is, the standard enthalpy of formation, entropy, and heat capacities covering the temperature range from 298 to 2000 K was obtained from quantum chemical calculations using several composite methods, including G4, G4MP2, and CBSQB3, and the isodesmic reaction approach. To calculate the GAVs from the ab initio based thermochemistry of the compounds in the training set, a multivariable linear regression analysis is performed. The sensitivity of GAVs to the different composite methods is discussed, and thermodynamics properties calculated via group additivity are compared with available ab initio calculated values from the literature.     

A=190区奇奇核超形变带顺排涌动量的相加性

利用推转玻尔-莫特森模型指定的能级自旋,研究了A＝190区奇奇核194Tl和196Bi超形变带的顺排角动量的相加性．194Tl的6条超形变带中,有4条满足顺排角动量的相加性规则,而196Bi的超形变带不满足这个规则．     

三角代数上初等映射的可加性

本文主要研究了三角代数上的初等映射的可加性.利用矩阵分块理论,证明了三角代数上的初等映射是可加的.     

中高能电子被甲烷及氯代甲烷散射的总截面

利用可加性规则，使用HartreeFock波函数，采用由束缚原子概念修正过的复光学势（由静 电势、交换势、修正极化势及吸收势这四部分组成），在较大的能量(30—5000eV)范围内对 电子被甲烷及氯代甲烷（CH₄，CCl₄，CHCl₃，CH₂Cl₂和CH ₃Cl）散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算 结果进行 了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结 果的精度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很 多.因此，在复光学势中采用束缚原子概念可提高电子被分子散射的总截面的计算准确度. 关键词： 电子散射 可加性规则 束缚原子 总截面     

A unifying approach to integration for bounded positive charges

This paper deals with n-monotone functionals, which constitute a generalisation of n-monotone set functions. Using the notion of exactness of a functional, we introduce a new notion of lower and upper integral which subsumes as particular cases most of the approaches to integration in the literature. As a consequence, we can characterise which types of integrals can be used to calculate the natural extension (the lower envelope of all linear extensions) of a positive bounded charge.     

取代吡啶衍生物的13C NMR谱研究

本文测试了三十三个α、β、γ单取代吡啶和二、三取代吡啶衍生物的¹³C NMR谱,归属了全部¹³C NMR谱线。由其¹³C NMR谱线变化规律,研究和总结出各类碳数大于2的烷基取代基对α、β、γ单取代吡啶环碳化学位移的经验取代参数和吡啶环作为一个官能团对烷烃衍生物的取代效应,讨论了单烷基和多烷基吡啶的取代基加和规律。     

Testing for additivity with B-splines

Regression splines are often used for fitting nonparametric functions, and they work especially well for additivity models. In this paper, we consider two simple tests of additivity: an adaptation of Tukey's one degree of freedom test and a nonparametric version of Rao's score test. While the Tukey-type test can detect most forms of the local non-additivity at the parametric rate of O(n-1/2), the score test is consistent for all alternative at a nonparametric rate. The asymptotic distribution of these test statistics is derived under both the null and local alternative hypotheses. A simulation study is conducted to compare their finite-sample performances with some existing kernel-based tests. The score test is found to have a good overall performance.     

Hydration forces between bilayers in the presence of dissolved or surface-linked sugars

We analyse the experimental evidence of the hydration force near phospholipid bilayers when the “solvent” is a solution of carbohydrates. Two cases must be clearly distinguished: when sugar is dissolved, depletion causes a supplementary attractive force, while in the case of sugar linked to the lipid the contact pressure increases by orders of magnitude. Attractive interaction inferred between bilayers is sometimes derived from indirect evidence, i.e. scattering, attraction between layers adsorbed, shape of phase boundary limits, and without the simultaneous determination of the osmotic compressibility. Generally, water molecules in the first hydration shell of sugar compete with water molecules bound (by more than one kT in free energy) to lipid head-groups. A general result is that the decay length of any repulsive effect remains close to 0.2 nm, even in concentrated sugar solutions. A tentative general explanation of this experimental fact is given together with consequences, such as the possibility of several types of critical points appearing in bilayer stacks. Decay length as well as effective contact pressure is considered with respect to carbohydrate activity.     

谈谈Lebesgue数钱

用Lebesgue关于数钱的比喻,解释Lebesgue积分的本质优点.     

Total cross sections for electrons scattering from simple molecules containing the larger atom sulfur at 30-5000eV

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds, is employed to calculate the total cross sections for electrons scattering from simple molecules （SO2, H2S, OCS, CS2 and SO3） containing the larger atom, sulfur, at 30-5000eV by using the additivity rule model at Hartree-Fock level. The quantitative molecular total cross section results are compared with those obtained in experiments and other calculations wherever available, and good agreement is obtained. It is shown that the additivity rule model together with the complex optical model potential modified by the concept of bonded atom can give the results closer to the experiments than the one unmodified by it. So, the introduction of bonded-atom concept in complex optical model potential betters the accuracy of the total cross section calculations of electrons from the molecules containing the larger atom, sulfur.