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.

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。

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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。

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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。

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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。

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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。

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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。

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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。

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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。

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The developmental tendency of theoretical chemistry is prospected and the recombination of chemical disciplines in the next century was predicted.

本文展望了理论化学的发展趋势并预言了下个世纪化学学科的重组。

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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。

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Theoretical Chemistry Study on Antifungal Lipopeptide

脂肽类抗真菌物质的理论化学研究

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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。

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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

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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

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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。

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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。

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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

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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”

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Progress of Chinese Theoretical Chemistry in 2006

我国理论化学2006年研究进展

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Thus, this research has extended to theoretical chemistry and its teaching.

因此，本研究的研究范畴扩展至理论化学及其教学。

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