简要介绍了量子化学中的密度泛函理论。
Density functional theory (DFT) of quantum chemistry was briefly introduced.
量子化学的重要生物学应用正在不断增加。
Significant biological applications of quantum chemistry are on the increase .
量子化学的重要生物学应用正在不断增加。
Significant biological applications of quantum chemistry are on the increase.
量子化学的计算证明了上述结论的正确性。
The quantum chemical calculation verifies the validity of the above conclusion.
用量子化学方法，研究甲醇脱水的反应性。
Quantum chemistry method is used to study the reactivity of the methanol dehydration.
课程包括量子化学，计算机模拟结构和行为等。
Topics of study include quantum chemistry and computer simulation of structures and actions.
类氢原子在量子化学中是独特的而最重要的体系。
The hydrogenlike atom is the single most important system in quantum chemistry.
另外还发布了一个特殊版本的CD，内有分子量子化学的工具。
They have also released a special version of the CD with tools for molecular quantum chemistry.
量子化学计算及其衍生物的环氧化结果支持这一结论。
The quantum calculations and the results of the epoxidation of the derivatives supported this mechanism.
上述结果首次用模型簇和计算量子化学方法进行了解释。
The results are first elucidated by model cluster method and computational quantum chemistry method.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
本文综述了近年来量子化学原理在锂离子电池研究中的应用。
In this paper, the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.
将量子力学应用于原子结构，分子键及光谱学即形成量子化学。
Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
结合紫外光电子能谱实验和量子化学计算方法研究了三氯化碘的电离能。
By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
在此基础上，针对气相和表面基元过程的量子化学研究现状进行总结和评述。
Then, the current situation of applying quantum chemistry methods to the elementary processes in gas phase and on surface were reviewed and discussed.
本文用量子化学的PPP法讨论了双极化子的稳定构型，得到了较好的结果。
In this paper, we calculate the stable configuration of the bipolaron with PPP method, and gain a good result.
本文分析了化学气相沉积过程的特点，并对量子化学计算的主要方法进行介绍。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
在有机污染物的结构活性关系研究中，量子化学计算是获得分子结构参数的重要途径。
Usually quantum chemical calculation is an important way to get structural parameters of specific molecules in study of the structure-activity relationship of organic pollutants.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
用量子化学计算方法计算了样品的电子态密度。并将计算结果与XPS测试结果作比较。
The density of state is calculated by the calculating method of quantum chemistry, and the result of calculation is compared with the result of XPS.
课程大纲由量子化学及结晶化学等理论为基础，讨论一些分析仪器的原理，构造及应用。
Considering the theories of quantum and crystal chemistry, discuss the theories, structure and applications of some instruments.
运用量子化学、晶体场及化学成键理论，深入分析了中间化合物及一氧化钛的相对稳定性。
The relative stabilities of intermediate compounds and titanium monoxide were examined deeply with quantum chemistry, crystal field and chemical bond theory.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
结果表明，CPO对有机磷农药的反应活性与所考查的量子化学参数之间存在非线性关系。
The results showed the relationships between the CPO reactivity of OPPs and the quantum chemical descriptors studied were nonlinear.
伏安曲线和量子化学计算分别用来研究方铅矿表面的阳极氧化和氧化过程中电子转移的微观机制。
The surface oxidation of galena and the micro-process of electron transfer involved in the oxidation have been stu died through voltammetry and quantum chemical calculation.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
本文以三个例子，分别介绍了用量子化学方法求得有机反应的中间体、过渡态和反应途径的方法。
Three examples are cited for illustration of theoretical methods used by the present authors for calculating the intermediate, transition state and reaction path of organic reaction.
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