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desity functional theory(DFT) 密度泛函理论
Desity Functional Theory 密度泛函理论
Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
Tell me more about how CASTEP uses density functional theory. 关于CASTEP怎么使用密度告诉我更多功能的理论。
From 1821 on, he singlehandedly developed complex function theory. 自1821年以后,他单独地发展了复函数理论。
Computational investigation for HIO3 isomers by density function theory[J]. 引用该论文刘颖;刘文清;李海洋;程爽.
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 second part introduces functionalist theory of translation. 第二部分介绍了德国的功能翻译理论。
In this thesis, the structures and properties of DMB were investigated by the density functional theory (DFT) methods. 借助量子化学中的密度泛函理论(DFT)方法,对2,2-二羟甲基丁醛的结构与性能进行了理论研究,探讨了其结构与性能之间的关系。
The adduction reactions of OH radical with cytosine have been studied by using density functional theory(DFT). 采用密度泛函方法研究了.;OH自由基与腺嘌呤的5个加合反应
Using the density functional theory (DFT), the reaction mechanism of C4H7 with O2 was studied. 应用量子化学密度泛函理论(DFT)对丁烯自由基C4H7和O2的反应机理进行了研究。
The development of complex function theory proceeded apace in the latter part of the nineteenth century. 十九世纪后期，复函数的理论迅速地发展。
An Analysis of Chinese Insurance Products Consumption Using the Consumption Function Theory in Macroeconomics. 试用消费函数理论分析我国的保险产品消费。
The vibrational modes of BaTiO3 and PbTiO3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method. 摘要采用密度泛函赝势的方法，研究了不同晶相的钛酸铅和钛酸钡的振动模式。
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。
Based on the complex function theory,the stress field was achieved by affine transformation. 文中的应力场是借助于仿射变换的方法通过复变应力函数得到的。
bivariate exponential desity functions 二变量指数密度函数
Density functional theory (DFT) B3LYP calculations were performed on end-on linear and bent FeN_2 structures using 6-311+G(d) basis sets. 用杂化密度泛函B3LYP方法在6-311+G(d)基组水平上研究了Fe原子与N_2分子相互作用的单端位构型的直线形和弯曲形两种结构的平衡几何结构、电子结构、轨道布局及红外光谱等性质.
The ground state structure and vibrational frequencies of H8TPyP6+ were calculated using density functional theory (DFT) at the B3LYP/6-31G* level. 采用密度泛函理论(DFT)方法在B3LYP/6-31G*水平上优化H8TPyP6-的基态几何结构并计算了振动光谱。
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。