As a result it is important to investigate interaction among paramagnetic ions and magneto-structural correlation in such systems by theoretical chemistry method .

因此，用 理论 化学手段研究多金属耦合体系中顺磁离子之间的相互作用及磁-构效关系，具有重要意义。

The Challenges and Opportunity of Theoretical Chemistry of the 21 ~ st Century

21世纪 理论 化学的挑战和机遇

The molecular potential energy function is the theoretical foundations of studying theoretical chemistry and atomic and molecular physics .

分子势能函数是研究 理论 化学、原子与分子物理等学科的基础。

Chalcone synthase exists widely in multiple plants and it promotes many other enzymes ' formation so the study of its catalytic mechanism has been a hot issue in the theoretical chemistry .

査尔酮合成酶广泛存在于植物体内，对体系内其它酶的形成起关键作用，其催化机理的研究已是 理论 化学领域的热点。

The classical theoretical chemistry methods can offer relatively accurate results for middle-size molecules but it is difficult for it to deal with the complicated biology molecules .

目前的 理论 化学方法对中等尺度以下的分子能够提供较精确的计算结果，但处理复杂的生物分子体系尚有困难。

And to make the innovative application of theoretical chemistry computer chemistry and processing systematic engineering and their synergies with biology pharmaceutics electronics and informatics for the application in the fields of materials pharmaceutics energy resources information environment and national security .

理论 化学、计算化学和过程系统工程的创新应用，及其与生物学、医药、电子学、信息学协同并在材料、医药、能源、信息、环境以及国家安全领域激励人心的应用。

A survey of recent studies on the theoretical Inorganic Chemistry

理论无机 化学研究近况

Detailed description about software installation and configuration methods and practical experience on high-performance computing cluster applied for theoretical chemistry computing .

详细介绍应用于高性能计算的 理论 化学软件在集群上的安装方法和配置过程，以及实用中的注意事项。

The calculation of the electronically excited state is still a challenge in theoretical chemistry .

关于电子激发态的计算，一直是 理论 化学的挑战。

Molecular magnetism theory is a foundation on explaining physical and chemical phenomena involved in molecular magnetism and on rational syntheses of novel molecular-based magnetic materials . It is one of the frontier subjects in theoretical chemistry .

分子磁学理论是解释与分子磁性有关的各种物理和化学现象以及合理合成新型分子基磁性材料的基础，是 理论 化学的一个前沿课题。

State Key Laboratory of Theoretical and computational chemistry

理论 化学计算国家重点实验室

As a result computer and computer software become a kind of chemical experimental instruments and a strong assistant of teaching and scientific research so quantum chemistry evolves from a new peripheral discipline to the theoretical tool of chemistry .

计算机和计算机软件也变成了一种化学实验仪器，成为教学和科研的有力助手，量子化学也由一门新兴边缘学科发展为 化学 的 理论工具。

Theoretical construction of chemistry instructional theory curriculum is based on theoretical and practical foundation which attained through document-research and analysis and questionnaire-survey and collation .

本文主要通过文献研究与分析，问卷调查和整理，对 化学教学论课程研究提供了理论基础和实践基础，在此研究基础上对 化学教学论课程进行 理论建构。

Theoretical Chemistry and Its Application to Sustainable Development

理论 化学 研究 进展以及在可持续发展中的应用

It includes the main principle of carbon / carbon composites prepared by densification technology of rapid liquid phase deposition the design of technology process the calculation of technology parameters by theoretical chemistry and microstructure of carbon / carbon composites .

内容包括：快速液相沉积致密化工艺原理、致密化工艺过程的设计、工艺参数的计算 化学 理论确定方法，以及用该工艺制备的碳/碳复合材料及其微观结构研究。

Structural Chemistry is a theoretical chemistry discipline with great mathematical logicality .

结构化学是一门具有极强数理性的 理论 化学学科。

We present the definition and study content of chemistry philosophy in the paper and we also analyze the theoretical problem of chemistry on the philosophical plane .

论述了化学哲学的定义及 化学哲学的研究内容，并对 化学 科学 理论性问题作了哲学分析。

Insight into the Development and Cavity of Fundamental Theoretical Chemistry from the Inheritance

从继承性看基础 理论 化学的发展及“空洞”

The conclusions from these studies not only can provide a theoretical reference to chemistry teachers but also provide certain research materials of chemistry to the relative theory of characterization form of the concept in psychology .

这些研究的结论，一方面可以给一线的 化学老师提供了一定的 理论参考，另外，也为心理学中的概念的表征的相关理论提供了化学学科的研究资料。

Nowadays the significant progress in the study of theoretical chemistry is undergoing a revolutionary change in the whole discipline chemistry . Today a high-performance computing application has become an important means for Theoretical and Computational Chemistry .

现在， 理论 化学研究的重大进展使整个化学正在经历着一场革命性变化。

The first principles method as it could effectively give the details at atomic level for materials has been widely applied in computational physics and chemistry materials and theoretical chemistry .

第一性原理方法因其能方便的提供原子分子水平的信息，在计算物理／化学、材料学和 理论 化学方面已经被广泛应用。

The Prospect of Theoretical Chemistry and the Recombination of Chemical Disciplines in the Next Century

理论 化学与下世纪化学学科重组前瞻

Progress of Chinese Theoretical Chemistry in 2006

我国 理论 化学2006年研究进展

With the development of the theoretical chemistry chemistry has turned from traditional experimental science into the crossing science combining between chemical experiments and theories .

随着 理论 化学的发展，化学已由传统意义上的实验科学，向实验与理论并重的方向发展。

Theoretical chemistry study on metabolism influencing factors of two kinds of non-hormonal pregnancy-terminating drugs

两类非甾类终止妊娠药物代谢影响因素 理论 化学研究

It is of great interest in computational and theoretical chemistry to investigate the chemical reactions and determine the reaction mechanism by using ab initio quantum chemistry calculations recently .

目前，利用量子化学从头算来研究化学反应，确定 化学反应的机理是 理论和计算化学的一个重要课题。

Theoretical Chemistry Study on Antifungal Lipopeptide

脂肽类抗真菌物质的 理论 化学研究

By combining theoretical chemistry with computer graphics the distibution property of the potential energy of drug molecular section .

将 理论 化学与计算机图形学相结合，分析药物分子剖面的势场分布特性。