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- Density functional t heory 密度泛函理论
- Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
- The strain energy density function equals the Helmholtz. 应变能密度函数等于亥姆霍兹函数。
- 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。
- Abstract :From t he starting point of property t heory , t ropism of benefit value of propert y right and intellectual property can be understood. 内容提要:从产权理论出发,可以认识到财产权、知识产权的效益价值取向。
- And the vibration power flow transmiss ion optimum control effect is simulated,using the Linear quadratic Regular(LQR)t heory. 利用线性二次调节器理论,对耦合系统的振动功率流传递进行了最优控制。
- However tumour growth was not affected in mice that lack functional T cells. 然而,在缺乏功能性T细胞小鼠上,肿瘤生长不受影响。
- In the framework of modern financial t heory, the concept and method of minimax design (or worst-case optimization) ar e proposed for the problem of portfolio choice. 在现代金融理论的基本框架下,提出了证券选择的极大极小设计(即最差情况最优化)的概念与方法。
- 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 singlet potential energy surface for the CSO 2 system was investigated at the hybrid density functional B3LYP and CCSD(T) (single point) levels with 6 311G ** basis set in order to clarify the reaction mechanism of the radical CS with oxygen. 在B3LYP/6 3 11G 水平上计算出了各物种的优化构型、振动频率和零点振动能 (ZPVE) .;各物种的总能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 给出;并对总能量进行了零点能校正
- Added peripherals and higher density functions (approx. 增加的外设和更高密度的功能(近似)
- 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 definition of truth made up t heory's start ing point of Davidson's truth conditional semantics, The level of sentence was important resoure of Dummett's justification conditional semantics. 前者在形式系统内为真给出了“令人满意”的定义 ,后者区分出句子的涵义和所指 (真值 ) ;
- 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。
- A new density functional approach for calculations of large systems is presented. 提出一种新的对大体系进行分区密度泛函计算的方法。
- A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (LJ) fluid. 摘要为了将非匀一硬球流体的桥密度泛函近似扩展到非匀一非硬球流体,提出了一个理论方案。
- Electronic structure and bonding model of TATB are studied by density function and discrete varia-tional (DFT-DVM) method. 用离散变分密度泛函方法(DFT-DVM)研究了TATB分子的电子结构和成键图像。
- 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。