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。
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。
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。
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。
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。
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。
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。
He is one of the leaders of the Scandinavian DALTON quantum chemistry project and a main author of the associate program package.
北欧DALTON量子化学计划领导之一，是相关计算软件包的主要著者。
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。
And the study of quantum chemistry in relation to the theory of relativity on the properties of element is just unfolding in a deep going way.
相对论量子化学对元素性质的深层次研究正方兴未艾。
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。
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。
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。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
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。
The infrared spectrum analysis showed that aluminum dodecyl sulfonate was found on the absorption compound, thus verifying the results of quantum chemistry calculations.
红外光谱分析在吸附复合物上发现了十二烷基磺酸铝的生成，证实了量子化学计算结果。
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
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。
In this paper, a summary is made on the research development of anticorrosive mechanism of zinc nickel alloy coatings from the aspects of quantum chemistry, thermodynamics and dynamics.
本文总结了锌镍合金镀层耐蚀机理研究成果，分别从量子化学、热力学和动力学角度进行了归纳。
The structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
用结构化学和量子化学半经验计算方法研究几种典型黄酮类化合物，探讨影响黄酮类化合物抗氧化活性的结构因素。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
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