分子的

With quantum chemical calculation, all the information about electronic and spatial structures of specific compounds can be obtained, including molecular orbital energy level, atomic charge density, polarizability, and electrostatic charge of molecules.

通过对化合物进行量子化学计算，可以获得有关分子的电子结构和立体结构信息，如分子轨道能级、原子的电荷密度、极化率以及分子的静电荷等。

In the third chapter, in order to synthesize the target molecules, a intermolecular oxidative coupling route was designed .

在论文的第三章，为了实现目标分子的合成，设计了通过分子间氧化偶合成环反应得到目标分子的合成路线。

For example, by molecular beam experiment, two or three pairs of atoms or molecules to form the so-called van der Waals molecular studies reveal a lot about the nature of the molecular force.

例如通过分子束实验，对两三个原子或分子形成的所谓范德瓦尔斯分子的研究，揭示了许多有关分子力的性质。

Objective To detect the expression of CD70 in peripheral T lymphocytes of patients with systemic lupus erythematosus and the effect of azacitidine, an inhibitor of DNA methylation, on it. Methods Blood samples were obtained from 10 patients with active SLE （SLEDAI score ≥5）, 10 patients with nonactive SLE （SLEDAI score 5） and 10 normal human controls.

目的 通过研究共刺激分子CD70在SLE患者外周血T淋巴细胞的表达水平，以及DNA甲基化抑制剂氮杂胞苷对正常人外周血T淋巴细胞表达CD70分子的影响，探讨DNA甲基化在SLE患者外周血T淋巴细胞表达CD70分子中的调控作用。

The results indicate that series A have better planarity, longer conjugated bridge and larger βtot value than series B.

结果表明：A类分子的共面性好，共轭链长，β值均比B类分子的大。14个化合物中前线分子轨道能级差越小的化合物，其βtot值越大。

The total energies,ionization potentials and electron affinities of two geometric structures of O_4 are given.Compared with the calculated results of oxy...

与氧原子、普通氧分子O2和臭氧分子O3的计算结果比较，显示O4分子可以以正方形结构或正四面体结构形式存在，其中正方形结构更有可能是O4分子的真实空间结构。

The thermal decomposition trajectories of s- tetrazine molecule and its five derivatives were simulated by ab initio molecular dynamics method to acquire the possible decomposition pathways and identify their relative importance.

采用从头算分子动力学方法，对均四嗪分子及其5种衍生物分子的热分解轨迹进行了模拟，获得了它们的各种热分解途径及其难易程度。

At first,the amino group of amino acid esters interacts with the carboxyl group of the amino acid residue of this porphyrinatozinc to form 1:1 adducts.

氨基酸酯的氨基首先与氨基酸残基的羧基作用形成1：1的加合物，然后与锌卟啉的中央锌原子配位形成1：2的加合物，客体分子与主体分子上的氨基酸残基之间的排斥作用以及主客体之间的色散力作用是主体分子能识别客体分子的另外两种作用。

In our research, through derivatization of stable calix[4]pyrroles, active substituting units were jointed on the calixpyrrolic skelecton. After acylamide and free radical transfer reaction, the preparation of new calix[4]pyrrole-bonded stationary phases were fulfilled. the separation abilities of them to inorganic and organic anions and medicines were exploited and new analytical methods were established. The separation mechanisms were discussed. At the same time, through using calix[4]pyrroles as additives in CZE to influence the electrophoresis of inorganic anions, the recognition mechanisms and influencing factors in supramolecular chemistry were also studied.

本项目以新型杯吡咯大环化合物分子识别化学研究为基础，设计合成了含活泼取代基的官能化杯[4]吡咯化合物，通过酰胺化反应和原位自由基链转移反应制备了新型的杯[4]吡咯色谱固定相，系统研究了具有阴离子识别功能的杯[4]吡咯大环化合物作为离子色谱的分离介质对无机、有机离子型化合物和药物分子的色谱分离性能，建立了新的分析方法，对分离机理进行了探索和验证；同时将杯[4]吡咯化合物用作毛细管电泳流动相添加剂，利用其对无机阴离子电泳行为的影响探讨超分子化学中分子识别的机理和影响因素。

Based on the conformational analysis of diphenylacetylene, which can be viewed as the structural unit of PAMs, a new method for analyzing ring strain energy is proposed and used to analyzing the ring stain energy and the structural characteristics of the PAMs.

基于对大环分子构单元二苯乙炔分子的构象分析，提出了一种新的环张力能分析方法，并且用这种方法分析了分子环张力特性和几何结构特性。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。