量子化学

the establishment of glass resistive and capacitive coupling quantum dots model of the foundation, through analysis of the quantum dots electrostatic and chemical potential.

在建立玻璃中阻容耦合双量子点模型得基础，通过分析双量子点得静电能和化学势，讨论了化学势随外加偏压得变化和共振隧穿现。

The applications of quantum control theory in chemistry and their progress have been reviewed in this paper.

本文综述了量子控制论在化学中的应用及其进展，重点分析了量子相干控制、量子优化控制、闭环学习控制和能控性观念在化学研究中的应用，介绍了它们的研究现状，并对其未来研究进行了展望。

The chemiluminescent reagent is the basis of CL analysis and its properties are very important for increasing the sensitivity and extending the application of this method.

化学发光试剂是化学发光分析的基础，开发和使用发光量子产率高的试剂，对提高化学发光分析的灵敏度和扩大其应用范围具有十分重要的意义。

The third part introduces the basic theory of ab initio and density functional theory, andapplication of the basic conditions.

第三部分介绍了量子化学从头算和密度泛函的基本理论和适用条件。

They are mainly ab initio MO methods of quantum chemistry, especially the density functional theory methods.

主要是量子化学中从头计算法特别是密度泛函理论方法。

This result has been supported by our ab initio calculations.

量子化学计算支持了这一结论。

The first part describes the theoretical basis, application, limits and error correcting of ab initio.

第一章概述了量子化学从头算方法的理论基础。

The relationship between molecular structure of the compounds and the inhibition efficiency has been investigated by ab initio quantum chemical calculations.

同时用量子化学中的从头算方法对缓蚀剂的分子结构与缓蚀性能的关系进行了研究。

Mass Spectrometry and quantum chemistry ab initio method have been used to study the reactivity of the methanol dehydration.

利用质谱分析结果结合量子化学ab initio方法，研究甲醇缩合脱水的反应过程。

First,a screening method-COSMO-RS method,based on quantum chemistry calculation,was implemented to predict the Henry's law constants of CO_2 in 408 ILs at

首先采用一种基于量子化学计算的筛选方法——COSMO-RS方法，预测在298.2 K时CO_2在408种离子液体中的亨利常数。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。