分子的

Quantum chemistry method was used to calculate the geometry structure of heavy oil character molecule .

采用量子化学方法计算得到重油特征分子的几何结构，提出了用量子化学方法计算重油特征分子的最小横截面直径和描述分子尺寸的方法。

For the VSS molecular model, the internal energy exciting and relaxation probability is established to simulate energy exchange involving translational, rotational and vibrational modes based on Larsen-Bergnakke model.

对于多组元的VSS分子模型，引入分子内能激发和松弛概率，采用L-B模型来描述碰撞分子的平动、转动和振动之间的能量交换。

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method. Among the physicochemical parameters, interaction energy, the logarithms of octanol-water partition coefficient and total energy of xanthone molecules were selected to investigate the separation mechanism and describe molecular recognition process between the xanthones and the CDs in CZE by means of quantitative structure-electromigration relationships.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

In view of the theory and practice, multi-channel mode-filtered light CE has potentials in chiral separation of the biomolecules and the pharmic molecules, and in study of biological characteristics of the interaction of the bio-molecules with the pharmic molecules.

从理论和实验两方面来看，我们期望多通道模式滤光CE在生物分子和药物分子的手性拆分上、在研究生物大分子和药物分子之间相互作用的生物特征上，可以获得良好的应用。

In this dissertation, the efforts were focused on design and synthesis of chiral tmsymmetrical urea, cholic acid and heteroaromatic molecular tweezers and their molecular recognition as well as enantioselective recognition. A series of useful and creative results have been obtained.Three new types of chiral molecular tweezers containing unsymmetrically disubstituted urea unit, four new types of chiral molecular tweezers based on steroid cholic acid and one type of heteroaromatic molecular tweezers involving multiple hydrogen-bonding site have been designed and synthesized.

本文致力于新型手性不对称脲、胆甾和芳杂环类分子钳受体的设计合成及其对阴离子、中性分子和手性分子的识别及对映选择性识别性能研究，取得了一系列具有重要学术意义与应用前景的创新性结果。

The spatial distributions of frontier molecular orbitals vary from the fully delocalized form to the partly localized form with the increase of the external EF.

外电场作用下，分子的HOMO空间分布移向分子的低电势端，LUMO空间分布移向分子的高电势端。

Far infrared and magnetic therapy radiating through the human body promotes metabolism. Infrared, of all rays in the sunlight, is the most capable of penetrating into the skin and subcutaneous.

由于远红外线与人体内细胞分子的振动频率接近，&生命光波&渗入体内之后，便会引起人体细胞的原子和分子的共振，透过共鸣吸收，分子之间摩擦生热形成热反应，促。

The yield of glycolysis is 2 molecular of ATP plus 2 molecules of the reduced coenzyme NADH2 for each molecules of glucose respired.

每分子的葡萄糖可以转化成2分子的 ATP 和2分子的还原型辅酶 NAPH2。

A theoretical stud y on transport properties of a H 2 O molecule bridged between two Au (111)surface is carried out by using full s elf-consistent first-principles m ethod and non-equilibrium Green's f unctions method.

研究结果表明由于水分子与电极之间存在较强的杂化作用，水分子的分立能级间距大，在小偏压范围内，水分子的特征已经被淹没在杂化能级之中。

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。