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Under the influence of an external electric field defined by Sparkles, wecomparatively study the molecular structures and NLO responses of the push-pull thiophene quinoid molecules, push-pull furan quinoid molecules and push-pull pyrrole quinoid molecules. The results make known that the relative size ofthe molecular polarizability values for the three quinoid-type molecules dependson the selection of the donor-acceptor pairs.

比较研究了推-拉噻吩醌型分子、推-拉呋喃醌型分子以及推-拉吡咯醌型分子在点电荷外加电场作用下的分子结构和NLO响应，结果表明：这三种分子超极化率的相对大小取决于给体-受体对的选择。

A new theoretical model, the 2CLJDQP potential function, was developed for linear molecules, which takes into account dipole, quadrupole and induction effects as well as the rotation of the dipole out of the molecular axis. The energy parameters were optimized for various types of fluids. With the modified mixing rules, the potential parameters obtained from homonuclear molecules can be used to calculate the second virial coefficients of heteronuclear molecules. The model was also successfully extended to triatomic molecules. Analysis of the contributions to the second virial coefficients of long-range interactions shows that the molecular interactions introduced in the present model, such as, the induction effects, cannot be neglected.

建立了全新的线型分子2CLJDQP势能模型，考虑了偶极作用、四极作用及诱导作用的影响，还考虑了极轴与分子轴不平行的情况；回归了多种线型分子的势能参数；通过改进混合规则，可应用同核线型分子的势能参数直接计算异核线型分子的第二维里系数；扩展该模型可用于线型三原子分子计算；讨论了各长程引力项对第二维里系数的贡献，结果表明本模型引入诱导作用等是十分必要的。

We adopt a similar discotic liquid crystalline synthesis way to synthesize target molecules 7, 11, 15, 19, 21 in this article. The target molecules have a central triphenylene core and different side chains including triphenylamine derivatives and carbazole molecules. We observe these molecules optical and electrochemical properties and the effect of hole-transport layers in organic light emitting diode.

本篇论文的研究主旨是采用类似盘状液晶的合成方式，以三伸苯作为分子的核心，藉由改变不同的三苯胺及咔唑醚基侧链来合成目标化合物7、11、15、19、21，并观察分子的光学性质变化，电化学行为，以及作为电洞传输材料在有机电激发光元件上的效果。

By the treatment of PMA /Ionophore or crosslinking CD16 molecules, Fas ligand molecules were induced, Fas molecules were with same expressive pattern but the expressive amounts of LTb and LTbR molecules were significantly reduced to 30-50% of the original ones.

之后在PMA/ Ionophore或抗CD16抗体的刺激下， Fas ligand被表达出来， Fas的表现量不变，而LTb和LTbR的表达却降为原本的30-50%。

At higher temperatures (for example, 75℃), it is easier for water molecules to enter into wood cell wall, but at this moment the hydrogen bonding effect between water molecules and wood adsorption sites is very weak and also these molecules are in an inferior order even to that of liquid water molecules.

吸着过程中水分热力学量的分析结果表明，在水分吸着的初期阶段（吸湿开始后0～10小时），在较低温度条件下进入木材的一部分水分子附着在木材细胞腔表面，在较高温度条件下水分子直接进入木材细胞壁中。

However,after addition a little apolar molecules,apolar molecules insert into hydrophobic microdomains,which makes PPO chains extend at certain degree,and the order of LLC increases.Therefore,the systems will supply favorable conditions for enhancing the solubility of oil-soluble molecules,which further expands application prospects of the systems.

而加入少量极性较小的油溶性分子后，油溶性分子填充到PPO链段间，使得PPO链段在一定程度上得到伸展，液晶层间距增大，两亲分子排列的有序性增强，这就为油溶性分子的增溶提供了有利条件，扩展了该体系的应用前景。

With increasing ethanol content in mixed solvents,the dipolar attracting interactions between glycine molecules are maximumat 25% ethanol; the attracting interactions arising from hydroxyl groupsbetween L-serine molecules are also maximum at 25% ethanol; the repulsinginteractions involving apolar side-chains between L-valine molecules aremaximum at 15% ethanol.

当乙醇分子取代DMF时，使含羟基的极性侧链的吸引作用显著增强，使非极性部分的排斥作用的影响减弱。

Structures of Na~+-AD ion-complexes with 1 or 2 H2O molecules were obtained. It was found that H2O can bond with Na~+ in the structure of Na~+-AD to form Na-O van der Waals bond. H2O molecule can also bond with N or O atoms in AD moiety to form H-bonds as N-H…Ow or O…Hw-Ow. The former process takes place more easily. The most stable structures of Na~+-AD ion-complexes with 1 and 2 H2O molecules are W-C7AB and 2W-C7AB, respectively.αB conformer of Na~+-AD can not exist in the presence of 2 H2O molecules.

研究发现水分子可以结合在Na~+-AD络合离子中的Na~+附近形成Na-OW范德华键，也可以与Na~+-AD络合离子骨架结构中电负性较强的N或O原子结合形成N-H…OW或O…HW-OW氢键，相对而言，水分子更容易结合在Na~+-AD络合离子中的Na~+位置，Na~+-AD最稳定的带1个或2个水分子的结构分别为W-C7AB和2W-C7AB，Na~+-AD络合离子的αB构象在2分子水存在的情况下完全消失。

The influence of position of the substitution, strength and number of donors and acceptors, and their coplanarity and asymmetry is discussed. The results indicate that the molecules may have larger first hyperpolarizabilities when the molecules have stronger and more donors and acceptors, large asymmetry of HOMO and LUMO, better coplanarity and higher accentricity. This work attemps at finding out the relationship between the structure and the property, thus providing theoretical basis for designing nonlinear optical molecules.

进一步研究体系中取代基的位置，给体与受体的数量和得失电子的能力，分子的共面性和对称性对分子第一超极化率的影响，结果表明，有机分子拥有更多数量与更强得失电子能力的给体和受体，最高占据分子轨道和最低未占据分子轨道空间分布的不对称，具有较高的原子共面性和较低的分子中心对称性，都能显著增加

At the normal state, porphyrin molecules do not have EPR signal. However, light excitation may cause a transition of porphyrin molecules from singlet to triplet. At the same time, the change from diamagnetism to paramagnetism occurred to porphyrin molecules. In this case, the two un-paired electrons are nearby each other and cause a strong interaction, giving EPH signal with sharp peak at g = 2.000. The g value increased with an increase in electron cloud density.

常态下卟啉分子没有EPR信号，在光的激发下，卟啉分子由原来的逆磁性分子变成顺磁性的激发三重态分子，这种激发三重态分子在分子轨道上具有两个未成对电子，这两个电子相距很近，彼此之间发生很强的相互作用而产生电子，它的g值随卟啉共轭体系平均电子云密度增大而变大。

Now she was hungry and angry.She began to smoulder.

现在她又饿又气，她开始流露难以抑制的怒火。

You have placed our iniquities before You, Our secret sins in the light of Your presence.

诗90：8 你将我们的罪孽摆在你面前、将我们的隐恶摆在你面光之中。