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。
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。
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。
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 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。
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。
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。
With the rapid development of computer technology, Density Functional Theory (DFT) is widely used to research the molecule's structure and properties day by day.
随着电子计算机技术的飞速发展，密度泛涵理论(DFT)方法在研究分子的结构与性能方面的应用日益广泛。
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。
The density functional theory (DFT) is used to describe the perpendicular phase separation of binary mixed polymer brush grafted on a surface immersing in different solvents.
采用加权密度近似密度泛函理论研究了二元混合接枝高分子刷在不同性质溶剂诱导下的垂直相分离情况。
Density functional theory calculations were carried out to examine the structure and normal mode frequencies of the ground state of the complex and its electronic transition energies.
用密度泛函方法计算了复合物的基态结构、振动频率和电子跃迁能。
Ordered microstructures assembled from the mixture of the ABC 3-miktoarm star terpolymers and the linear homopolymers have been investigated by using dynamic density functional theory.
我们使用了动态密度泛函理论对三杂臂星型共聚物以及线性均聚物的共混体系进行了研究。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The binding energy, energy band structure and optical properties of the oxygen physical adsorption on semiconducting single-wall carbon nanotube are studied by the density functional theory.
用密度泛函理论计算了氧分子物理吸附在半导体型单壁碳纳米管的束缚能，能带结构和吸收光谱。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
The Ring-opening polymerization(ROP) of D-lactide(D-LA) catalyzed by bifunctional thiourea catalyst has been studied by performing density functional theory calculations at the B3LYP/6-31G(d) level.
用密度泛函理论在B3LYP/6-31G（d）水平上研究了双官能团硫脲催化丙交酯开环聚合反应的微观机理。
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
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