构

The results indicate that there are 8 stable conformers for D4G in gas phase. The conformer d4g-2 is the most stable form of all conformations in gas phase.

结果表明，孤立的D4G分子在气相中存在8种稳定构象，其中构象d4g-2是所有构象中最稳定的，气相中D4G主要以d4g-2存在。

In this dissertation, systematic and extensive conformational search has been performed for asparagine and aspartic acid in gas phase and solution and the properties of the stable conformers are studied using DFT based first-principles calculation. The concerned properties include geometry structure, IR spectra, conformer distributions, intramolecular interactions, ionization energies and electron affinities, protonation and deprotonation processes.

在本论文中，我们对天冬酰胺和天冬氨酸在气相和溶液中的稳定构型进行了系统而全面的寻找，并研究了其稳定构型的几何结构、红外光谱、构型分布、分子内相互作用、电离能、电子亲合能、质子化和去质子化过程等相关性质。

To understand how the crystal conformer converts to the active conformer, here the internal rotation potential energy surface around the two C—N bonds in the sulfonylurea bridge of monosulfuron has been studied by density functional B3LYP method and 6-31G basis set.

应用密度泛函理论在B3LYP/6-31G水平上对新型除草剂单嘧磺隆绕脲桥部分两个C—N键的内旋转势能面进行计算，然后对势能面上的驻点进行构型优化和过渡态搜索，得到单嘧磺隆4种稳定构象和构象转换过程所涉及的8个过渡态结构。

1H NMR spectroscopic analysis of aromatic protons combined with theoretical analysis of molecular structures proved the existence of two rotational isomers at 300 K, as well as a rapid interconversion equilibrium at 330 K for both compounds Ⅰ and Ⅱ. However, only one conformer exists for compound Ⅲ and puerarin containing 7-phenolic hydroxyl instead of propyl in A-ring as the case of compounds Ⅰ and Ⅱ. Based on UV-Visible absorption data of neutral and basic solutions, and on the density function calculations, the 7-phenolic hydroxyl group in A-ring was found to be more acidic than the 4'-phenolic hydroxyl group in B-ring. The mechanism of derivation reaction and the structure-reactivity relationship of puerarin as an antioxidant were further discussed.

其中7-丙基葛根素Ⅱ属于新型取代衍生物；变温1H NMR和理论计算结果表明，在300 K时，葛根素和4'-丙基葛根素以单一构型存在；而7，4'-二丙基葛根素和7-丙基葛根素则存在两种核磁可分辨的旋转异构体，当温度升至330 K时，两种异构体可以相互转化；通过对比分析葛根素及其衍生物脱质子产物的紫外可见吸收光谱并结合理论计算，确定了A环上7位酚羟基比B环上4'位酚羟基先脱去质子，并由此进一步阐明了葛根素衍生化反应机理以及在抗氧化作用中可能的活性位点和结构活性关系。

Furthermore, we define a convolution multiplication between characteristic functions of constructible subsets by using push-forward functor from the category of algebraic varieties over C to the category of spaces of constructible functions. We construct geometric model for "intrinsic symmetry" of the octahedral axiom in a triangulated category. Using it, we deduce the multiplication satisfies the Jacobi identity of Lie algebra and then realize infinite dimensional Lie algebras.

进一步，我们使用复代数簇范畴到可构函数空间范畴的pushforward函子，给出了可构集上特征函数的卷积乘法，并构造了三角范畴八面体公理的内蕴对称性的几何模型，最终证明了对于不可分解支撑有界可构集的特征函数，乘法满足李代数定义的Jacobi恒等式，从而给出了无限维李代数的实现。

Compared with the field measurements, the formula is suitable for the distance within the shield cutterhead (±2L), which can help guiding actual tunnel construction.

通过实例计算并与实测结果对比发现，使用盾构变形计算公式适用范围在盾构机头前后±2L距离处，对指导实际盾构施工具有重要意义。

It is shown that the friction force and bulkhead thrust are the main factors of shield thrust setting, while the friction between the cutterhead and soil is the main factors of cutterhead torque setting. Friction force between shield and soil would make front soil of shield upheave, and subsidence of surface soil is induced by ground loss when the friction force between the cutterhead and soil results in the surface settlement asymmetrical distribution.

通过计算发现，盾构施工中盾壳摩擦和正面推力是盾构推力设置的主要因素，而刀盘与土体摩擦是刀盘扭矩设置的主要因素，盾构前方土体隆起主要由盾壳摩擦引起，刀盘摩擦作用主要引起地表沉降的非对称分布，地表沉降主要由盾尾空隙产生。

Texture is obtained by hot-pressing deformation at 700℃ with a deformation rate of 10－4～10－3/s and, with the increment of deformation ratio,(006) texture is further strengthened. In addition, the initial texture of Nd-Fe-B

在700℃，形变速率为10－4～10－3/s的热压变形工艺下，得到以(006)晶面的衍射峰为主峰的织构，即(006)织构，随形变量的增大，(006)织构进一步增强。

Generally, B in the configuration closest cell's DNA conformation, it and the double helix model are similar. A-DNA and when RNA member double helix area as well as duplication forms the DNA-RNA hybrid molecule conformation is close. Z-DNA take the nucleotide dimer as the unit left-hand winding, its principal chain assumes the denticle the shape, therefore.

一般认为，B构型最接近细胞中的DNA构象，它与双螺旋模型非常相似。A－DNA与RNA分子中的双螺旋区以及转录时形成的DNA－RNA杂交分子构象接近。Z－DNA以核苷酸二聚体为单元左向缠绕，其主链呈锯齿形，故名。

Implemented using layered heterogeneous data integrating algorithm whichbased on IP-SAN in digitized aircraft design For the advantages of IP-SAN, we provided a heterogeneous data integratingalgrithem which took IP-SAN as data center and based on layered meaning,implemented the heterogeneous data integrating system in digitized aircraft designengineer, on the basis of showing the digram of the system, we described the systemintegrating layers and characteristic.

七、提出并实现了基于IP-SAN的分层异构数据集成算法在飞机设计数字化中的应用基于IP-SAN所具有的诸多优势，提出了以IP-SAN形成数据中心，基于对象层次思想的异构数据库集成算法，实现了飞机设计数字化工程中的异构数据库集成系统，在给出系统体系框架图的基础上，描述了系统集成层次结构及特点。

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面，更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值，分为几个相等的区间作为横轴，并将各区间内所测定值依所出现的次数累积而成的面积，用柱子排起来的图形，也叫做柱状图。