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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。

In chapter 4,taking the CCSD results as references,the performances of five DFT(BHandHLYP,MPWB1K,B3LYP,B3PW91 and SVWN) and two WFT(HF and MP2) methods for describing relative conformer energies,vertical electron detachment energies,deprotonation energies,and proton affinities of 22 amino acids were determined.

第4章中以高精度的耦合簇方法的计算结果为基准,测试了五种密度泛函方法(BHandHLYP,MPWB1K,B3LYP,B3PW91和SVWN)和两种波函方法(HF和MP2)对描述22种氨基酸体系的构型相对能量,垂直电离能,质子化和去质子化能这四种能量性质的能力。

We thorough search the stable conformers of aromatic amino acids and arginine and examine the properties of the stable conformers using ab initio and DFT methods. The properties examined include the characteristics of intramolecular interactions, IR and UV spectra, temperature dependent conformer distributions, electron attachment and ionization energies, protonation/deprotonation processes.

木论文对芳香型氨基酸和精氨酸进行了理论研究,研究的性质包括几何结构、电子结构、构刑分布、电离能和电子亲和势、质子化过程、红外谱、紫外谱以及分子内相互作用等方面。

The design principle of this system applies to other the design preventing thunder of congener electron system.

该系统的设计原则适用于其它同类电子系统的防雷设计。

60Co γ-rays and electron beam irradiation induced degradation of an azo dye Congo Red were presented in this paper.

利用60Coγ射线、电子束辐照刚果红水溶液,研究其降解行为。

Based on macromorphological and micromorphological characters, as well as conidium ornamentation observed with scanning electron microscopy, Aspergillus sp. D-l was affiliated to Aspergillus Section Versicolores. Further, DNA sequence of the internal transcribed spacer was used as the molecular characteristic, and analyzed with the DNAMAN 5.2.2 program and the Mega 3.0 program.

采用真菌核糖体基因内转录间隔区序列作为分子标记,利用DNAMAN 5.2.2和Mega 3.0等软件对其进行同源性和进化关系分析,在种的水平上将Aspergillus sp.D-1归属为Aspergillus versicolor,并将该菌株命名为A.versicolor D-1。

The changes of electron density at BCP and WBI show that the conjugational degree is increased upon main chain-extension.

对中心键的键长、电荷密度以及Weberg键级的研究表明,随着主链聚合度的增加,其共轭性增强。

Cornea and conjunctiva structures were evaluated by light and electron microscopy.

用光镜和电镜观测角膜及结膜的结构。

In the consumptive electron market with current intense competition, it is this bit crucial.

在当前竞争强烈的生产电子市场,这点是至关主要的。

Pollens of Polygonum convolvulus P. multiflorum P. cuspidatum were examined by transmission electron microscope and technique of ultrathin section. The results of thin section indicate pollens of P.

为此,本文以花粉壁的内部结构为重点,用透射电镜的薄切片技术,对广义蓼属蔓蓼组的4种植物花粉外壁构造的特点进行了观察和研究。

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推荐网络例句

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。

After an hour and no pup, look for continued contractions and arching of the back with no pup as a sign of trouble.

一个小时后,并没有任何的PUP ,寻找继续收缩和拱的背面没有任何的PUP作为一个注册的麻烦。