查询词典 molecular

This result shows the sample has the spectral response in terahertz spectral range and the fact demonstrates the terahertz spectra of asparagine could be used to study the molecular structure and vibration of sample.

用太赫兹时域光谱技术研究了室温条件下的多晶天冬酰胺样品的光谱特征，得到了相应的吸收谱和折射率。

Objective To study GFAP changes of astrocyte and expression of Endothelin-1 in molecular pathology in brainstem injury of human being and explore its forensic medical significance.

目的 研究星形胶质细胞GFAP和ET-1的表达在脑干损伤的分子病理学改变并探讨对脑干损伤法医学鉴定中的意义。

Objective: To discuss the molecular mechanism of hereditary cerebellar ataxia in waddles mouse.

目的：探查引起Waddles小鼠遗传性小脑性共济失调的突变基因。

Especially to atomic structure, chemical bond theory and molecular structure, coordinate chemical compound ,etc.

重点对原子结构、化学键理论与分子结构、配位化合物等进行图片或动画素材的制作。

First, the basic concepts of atomic structure, chemical bond, molecular and crystal structure are discussed with modern quantum mechanics knowledge and some physical methods for structural determination are introduced.

本课程也适当介绍化学学科的发展方向和研究前景，为希望在化学领域内继续深造的同学提供台阶。

Finally, direct against several difficult point questions of chemical course teaching, for example: Such micro structure contents as atomic structure , chemical bond and molecular structure ,etc, have integrated research , integrate the achievement studied to apply to teaching.

最后，针对化学课程教学的几个难点问题，例如：原子结构、化学键与分子结构等微观结构内容，进行了整合研究，整合研究的成果应用于教学之中。

Shanghai 201208, ChinaAbstract : Frameworks of Na n ZSM-5 type zeolites with various Si/Al ratios have been constructed and optimized with molecular dynamic quench simulation. The results show that the structure parameters of Na n ZSM-5 type zeolite, including the bond length and atomic charges, are consistent with those predicted by ab initio cluster calculations.

利用分子动力学quench方法对所搭建的具有不同硅铝比的NanZSM-5型分子筛进行了优化，结果表明其键长、原子电荷等结构参数与 ab initio 计算法得到的结果相吻合。

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

By density functional theory B3LYP method with 6-31G basis set, the geometry and electronic structure of the natural inhibitor and derivatives of Adenylosuccinate synthetase were optimized and their thermodynamic stability was also analyzed. The relationship between their electronic structures and bioactivities were discussed based on the Mulliken bond order, atomic net charge distribution and molecular surface electrostatic potential.

利用密度泛函B3LYP方法选择6-31G基组对腺苷酸琥珀酸合成酶天然抑制剂及其衍生物的结构进行优化，并对其稳定性进行了分析，同时采用Mulliken键序、原子电荷分布、表观静电势等对AdSS抑制剂及其衍生物电子结构与其生物活性相关性进行了理论研究。

The ground state energies, atomic charges, bond lengths, bond angles, dipole moments, multipole moments, the molecular orbital compositions and orbital energies have been obtained.

采用RHF法对一卤代苯和卤甲基苯进行了计算，得到了它们的基态能量、原子电荷、键长、键角、偶极距、多极距、分子轨道组成和能级等。

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。