分子的

Upon CV and DPV experiments, the reduction and oxidation potential of these porphyrins were shown to be similar to each other. This suggests that different PAHs ethynyl substitutes would have similar effects on electrochemical properties of the porphyrin molecule.

在电化学探讨部份，接上不同多环芳香族取代基的紫质分子之氧化还原电位彼此都相当类似，表示这些紫质光敏剂的能隙相当接近，不同的多环芳香族取代基对於紫质分子的电化学性质影响程度相当接近。

Theseresults show that high pressure significant affect the excited state energy level, andcan adjust the conformation of the molecules into a favorable one for the formation ofexcimer.

表明高压对分子的激发态能级有明显的影响，并且导致分子构型的调整，有利于激基缔合物的形成。

In Chapter four,we investigate the effect of different side groups,anchoring groups(dithiocarboxylate and thiol group),torsion angle and external electric field on the electronic transport properties of 4,4′-biphenyldithiolmolecular junction.

第四章中我们主要系统地研究了官能团、不同的连接方式、分子间的扭转角以及外电场对4，4\'-二巯基联苯分子的电输运性质的影响。

By using the group theory,the vibration spectrum of Cr6 molecule has been studied in this paper.

文章利用群论方法对含Cr离子的Cr6分子的振动光谱进行了研究，并对该分子振动模式的红外和拉曼活性进行了探讨，同时还研究了可能存在的跃迁。

A Marcus electron transfer theory coupled with an incoherent polaron hopping and charge diffusion model in combining with first-principle quantum chemistry calculation was applied to investigating the effects of heteroatom on the intermolecular charge transfer rate for a series of heteroacene molecules.

结合第一性原理的量子化学计算，在极化子跳跃和电荷扩散模型框架内应用Marcus电子转移理论研究了杂原子取代对一系列杂原子化的多并苯分子的分子间电荷转移速率的影响。

It shows that the cone conformation of the hosts is more stable than others when it is nottaking account of the solvent. Then, the possibility of the conformational interconversion of hosts at the different temperature iscalculated by molecular dynamics.

二是应用分子动力学方法探讨了在不同温度下各种构象之间相互转换的可能性，表明了当分子的下缘取代基团比较大时，增大了苯酚环发生翻转的空间位阻，各种构象之间翻转的难度将有所增加。

Furthermore, the vertical ionization potential of the fluorine nitrate molecular was studied on the basis of the optimized geometry of the ground state.

此外， 在分子的基态几何构型下，设计并计算了相应阳离子的垂直离子势，对分子的光电子谱给出了详细的解释。

Europe is already facing a growth of neo- Luddite sentiment — visible in things like opposition to genetic engineering.

欧州已正在面临新的勒德分子情绪的增长。与遗传工程相反，勒德分子的事情是可以看见的。

Magnetic phenomenon is a physics phenomenon that we all known well. Magnetochemistry is a subject that studies promoting chemical reaction and effecting bond angel of molecules to vary and making resonance vibration of bond of molecule to produce hybrid complex by magnetic field.

磁现象是人们最熟悉的物理现象之一，磁化学是用磁场促进物质发生化学反应生成新物质及影响物质分子的键角而变异或使分子内的磁力键共振而产生共振杂化体物质的科学。

We want to find the local minimus energy ,and MM_PBSA model's free energy.

并找出分子的局部的稳定结构，并使用MM-PBSA估算与其分子其他结构的自由能的差距。

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。