理论化学

结构化学是一门具有极强数理性的理论化学学科。

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

21世纪理论化学的挑战和机遇

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

采用TG-DTA、XRD分析了理论化学组成的堇青石微晶玻璃的晶化行为。

The crystallization of the stoichiometric cordierite was studied by using TG-DTA and XRD .

梯度涂层表面的钙磷比n（Ca）／n（P）为1.69，接近HA理论化学计算值1.67；

The n ( Ca ) / n ( P ) ratio in the surface of as-sputtered coatings was 1.69 which was close to the stoichiometric n ( Ca ) / n ( P ) ratio ( 1.67 ) of HA .

Wiener指标在理论化学和通讯网络中有大量的应用。自二十世纪七十年代以来，Wiener指标已得到广泛的研究，并得到了许多新的结果。

The Wiener index is widely used in the fields of chemistry and communication network and has been extensively studied since the middle of 1970s.Many new results are obtained .

本文运用理论化学方法研究了细胞内二级信使&腺苷3′，5′-磷酸单酯（cAMP）及相关磷酸二酯的非酶水解和酶催化水解。

In this work , a series of theoretical methods were employed to investigate the none-enzymatic and enzymatic hydrolysis of intracellular second messenger adenosine 3 ' , 5 ' - cyclic monophosphate ( cAMP ) and related phosphodiesters .

本文探讨有机化合物理论化学需氧量（ThOD）的涵义，有机物各组成元素氧化达到最高氧化值应是ThOD的计算基础。

The meaning of the theoretical chemical oxygen demand ( ThoD ) is discussed in this paper . The highest oxidation value for elemental compostions of organic compounds is the mathematical calculation foundation of ThoD .

从继承性看基础理论化学的发展及“空洞”

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

因此，本研究的研究范畴扩展至理论化学及其教学。

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

两类非甾类终止妊娠药物代谢影响因素理论化学研究

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

抗肿瘤铂络合物的电子结构及其药物性质的理论化学研究

Theoretical study on electronic structures and medical properties of Pt complexes as antitumor drugs

理论化学计算国家重点实验室

State Key Laboratory of Theoretical and computational chemistry

理论化学研究进展以及在可持续发展中的应用

Theoretical Chemistry and Its Application to Sustainable Development

我国理论化学2006年研究进展

Progress of Chinese Theoretical Chemistry in 2006

理论化学和应用化学国际联会

International Union of Pure and Applied Chemistry

关于电子激发态的计算，一直是理论化学的挑战。

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

理论化学与下世纪化学学科重组前瞻

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

脂肽类抗真菌物质的理论化学研究

Theoretical Chemistry Study on Antifungal Lipopeptide

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。

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

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。

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

因此，发展准确的、计算上易于实行的方法用于探讨大分子的性质是现在理论化学的重要任务。

We have proposed an atom-bond electronegativity equalization model on the basis of density functional theory and electronegativity equalization principle .

小分子（离子）的结构与稳定性一直是实验化学及理论化学研究的热点，在光化学、燃烧化学、星际化学等诸多领域中具有重要的作用。

Structures and stabilities of small molecules ( ions ) have been the hot topic to both experimental and theoretical studies .

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。

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

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。

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

本论文研究了金属卟啉以及卟啉-Salen金属锌二聚物的分子识别，并应用理论化学工具，进行了深入的探讨和研究。

Molecular recognition of metalloporphyrins and porphyrin-salen dimers have been studied in this thesis , and theoretic chemistry has been performed to investigate .

本文以中原油田含油碳酸钙污泥为研究对象，根据高分子理论化学和橡胶工程理论，论证了油田含油碳酸钙污泥开发含油橡胶填充剂的理论基础。

Based on the theories of macromolecule and rubber engineering , the feasibility that the mud can be processed into rubber fillers is demonstrated .

目前，有关NO的实验和理论化学研究以及检测方法已经有大量的文献报道。

A mass of experimental and theoretical studies on NO chemistry as well as the methods of NO sensing have been reported in literature .

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。

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

理论化学为先导、理工融合的基础化学教学新体系的研究与实践

Research and practice of new teaching system of base chemistry of permeation between science department and engineering course with the guide of theory chemistry

本文运用一系列的理论化学方法研究了肽酰转移酶催化肽键形成的机理。

In this work , a series of theoretical methods were employed to investigate the reaction mechanisms of ribosomal peptide bond formation catalyzed by peptidyl transferase .