This text is designed as a practical introduction to quantum chemistry.
这份正文被设计为实际的量子化学的介绍。
Density functional theory (DFT) of quantum chemistry was briefly introduced.
简要介绍了量子化学中的密度泛函理论。
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 .
量子化学的重要生物学应用正在不断增加。
The hydrogenlike atom is the single most important system in quantum chemistry.
类氢原子在量子化学中是独特的而最重要的体系。
Quantum chemistry method is used to study the reactivity of the methanol dehydration.
用量子化学方法，研究甲醇脱水的反应性。
They have also released a special version of the CD with tools for molecular 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。
Topics of study include quantum chemistry and computer simulation of structures and actions.
课程包括量子化学，计算机模拟结构和行为等。
The results are first elucidated by model cluster method and computational quantum chemistry method.
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 absorption spectrum by CIS method of quantum chemistry calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验吻合地较好。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
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。
The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum.
用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好。
It was concluded that quantum chemistry would be a useful and helpful tool to dye researchers and dyestuff industry.
指出量子化学必将成为染料工作者强有力的应用工具。
Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry.
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。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry 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 second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
It is mathematically less demanding than most traditional quantum chemistry texts, yet still retains clarity and rigor.
与非常道统的量子化学正文相比较，它数学上正较少要求，然而仍然保留明了和严厉。
So studying the mechanism of the reaction by using the method of quantum chemistry calculation is of great significance.
因此采用量子化学方法从理论上详细研究该反应的机理是一件非常有意义的工作。
In this paper, the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.
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。
The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method.
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质。
One is an introduction to computational techniques in quantum chemistry and the other is an introduction on scattering theory.
一是在量子化学方面的计算的技术的介绍，另一个是关于散射理论的一个介绍。
Today, the study of gastrophysics draws from psychology, culture, food structuring, and quantum chemistry, among other disciplines.
如今，美食物理学的研究则从心理学、文化、食物构造和量子化写等学科中得出结论。
To study the reaction mechanism of CVD (chemical vapor deposition) reaction system, quantum chemistry methods are proved highly potential.
量子化学方法在研究化学气相沉积反应体系的反应机理、动力学计算方面有很大的潜力。
This work shows that the quantum chemistry study of NMR can serve as a promising tool in aiding structural assignment of natural products.
此外我们的研究还表明，NMR的量子化学计算为天然产物的结构鉴定提供了一种新的工具。
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.
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 reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method.
采用量子化学MNDO法，计算了氟代甲酰胺和N—氟代甲酰胺的1，2—氢迁移异构化反应势能面上的反应路径。
Then, the current situation of applying quantum chemistry methods to the elementary processes in gas phase and on surface were reviewed and discussed.
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。
Quantum chemistry cannot explain why the Hydrogen and water molecules have only two atoms, since it has been proved to admit an arbitrary number of atoms;
既然已经证实并承认任意数量的原子，量子化学无法解释为什么氢和水的分子仅有两个原子；
Applying quantum chemistry conclusion, this paper raises "hydrogen atom piles" model and "instaneous bond" concepts, the friction phenomenons is explained.
从物质的电结构出发，运用量子力学结论提出“氢原子堆刚性模型”和“瞬时键”的概念。
The relative stabilities of intermediate compounds and titanium monoxide were examined deeply with quantum chemistry, crystal field and chemical bond theory.
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。
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