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。
Cluster; Hydrogen Storage; Density Functional Theory; Organic Solar Cell Material.
密度泛函；团簇；储氢；发光材料。
In chapter 2, the basic idea and concept of density functional theory is introduced.
接着在第二章中简单的介绍了密度泛函理论的基本思想和理论。
Reaction energy was always estimated by Group additivity method and density functional theory.
反应能量主要采用原子团加和方法以及密度泛函理论进行估算。
Density Functional Theory is a very useful theoretical method to study this kind of materials.
而密度泛函理论就是一种很有效的研究纳米器件的理论方法。
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.
综述了密度泛函理论及其数值方法的最新进展。
However, the studies of Functional Theory on stylistic translation turned out to be very limited.
但功能对等理论对于风格翻译问题的研究目前还较为鲜见。
Several possible structures of silver nitride have been studied within the density functional theory.
用第一性原理研究了氮化银的几种可能的结构。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
Based on the systemic functional theory of linguistic cohesion, we formulate inter-semiotic relations in film.
同时，基于系统功能的衔接理论，我们提出了电影语篇中的跨符号关系框架。
Being a member of the Prague School, Buhler together with his functional theory did not receive much attention.
布拉格学派各功能理论中，比勒三功能说受学界关注不多。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
It is a difficult work using the analytical functional theory of boundary value problems to study JSQ-PS model.
用解析函数边值问题理论来分析和研究JS Q - PS模型是一个较难课题，此课题的研究文献中尚无报导。
The researchers then used density functional theory to design molecules in which these conditions would be satisfied.
之后，科研人员使用密度泛函理论设计分子，来满足这些条件。
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。
The torsion and spin-density-functional theory (SDFT) was given by adding torsion fields to the non-collinear magnetic system.
将挠率场应用于非共线系统得到了适用于非共线磁系统的挠率-自旋-密度泛函理论（TSDFT）。
The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.
采用密度泛函理论对莱克多巴胺分子的结构和振动频率进行了模拟。
The CDG is a small group of UK academics working in the field of density functional theory and electronic structure calculations.
CDG是在密度的地里工作的英国学者的一个小组功能的理论和电子结构计算。
The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT).
采用密度泛函理论研究了氧负离子自由基与苯分子的反应。
The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
而基于密度泛函理论的第一性原理计算方法，则是计算材料科学的重要基础和核心技术。
A variable wall thickness scroll plate constituted by general scroll profiles based on functional theory was taken as the study object.
以基于泛函通用涡旋型线构成的变壁厚涡旋盘为研究对象，建立了以能效比为目标函数的结构参数优化模型。
Basing on the density-functional theory, the paper presents a method of calculating the isolated impurity levels in doped semiconductors.
提出一种计算掺杂半导体中孤立杂质能级的方法，该方法建立在密度函数理论基础之上。
The sequence effect on ordering mechanism of linear ABC triblock copolymers has been investigated by using dynamic density functional theory.
用动态密度泛函理论研究了嵌段序列对线型ABC三嵌段高分子微相分离动力学机理的影响。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach.
本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。
It offers an opportunity for studying scroll profile theory adopting functional theory and analyzing scroll profile in different ranks metric space.
为在不同阶空间利用泛函理论研究涡旋型线提供了机会，为通用涡旋型线研究拓宽了思路。
CASTEP is a software package which USES density functional theory to provide a good atomic-level description of all manner of materials and molecules.
CASTEP是使用密度的一个软件包裹提供对各种各样的材料和分子的好原子水平的描述的功能的理论。
Fei Xiaotong and Japanese scholar Nakane Chie were both the students of Malinowsky, the English master of functional theory of anthropology in England.
中国著名学者费孝通和日本著名学者中根千枝，早年师从英国人类学功能学派大师马林诺斯基门下，学习社会人类学。
The general solution for potential flow past irregularities im a pressure conduit can be obtained in auxiliary plane by use of analytic functional theory.
有压管道中凸体绕流的势流一般解可采用解析函数在辅助平面上获得。
So discourse analysis and stylistics have been combined and formed a tendency to study discourse stylistics under the application of systemic functional theory.
所以语篇分析与文体学相结合，并利用系统功能理论对语篇文体进行研究己形成一种趋势。
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