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- Method The cyclopropanation reaction of ethylene with copper carbine [Simmons-Smith(SS)reagent] are studied by means of the B3LYP hybrid density functional method. 方法用密度泛函B3LYP方法研究了过渡金属铜卡宾与乙烯的环丙烷化反应的机理。
- 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
- The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4-nitro-buta-1,3-dienylamine molecule. 摘要在从头计算的水平上,利用杂化密度泛函理论研究了溶剂对4-硝基-1,3-丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响。
- hybrid density functional theory 杂化密度泛函理论
- Keywords Hybrid density functional;Planar tetracoordinated carbon;Diboron organic compound;Aromaticity; 杂化密度泛函;平面四配位碳;二硼有机化合物;芳香性;
- Hybrid density functional 杂化密度泛函
- 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。
- Since the probability density function of chaotic sequence for Kent map is the uniform function on interval (0,1), the hybrid chaos optimization-BFGS algorithm is established on basis of Kent map. 之后,考虑到Kent映射混沌轨道点密度为均匀分布,建立了基于Kent映射的混沌-BFGS混合优化算法。
- 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.
- 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。
- 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。