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.

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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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

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This historic regression provides philosophers with a broad theoretical space and a chance of development.

这一历史性回归为我们这些哲学工作者提供了广阔的理论空间和发展契机。

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As a result of natural connection between linguistics and semiotics, both Carto-semiotics and Carto-linguistics two concepts are cited in theoretical cartography.

由于语言学与符号学具有天然的联系，因而反映在理论地图学中，地图符号学（Carto-semiotics）和地图语言学（Carto-linguistics）两个概念均被引用。

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The theory of map model is an important theory to be proposed by studies in theoretical cartography.

地图模型论是理论地图学研究中提出的一个重要理论。

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Theoretical sink capacity is 12821.7 kg/ hm2 in average, similar to the control.

理论库容平均为12821.7kg／hm~2，与比对照平均12902.9kg／hm~2相近；

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