您要查找的是不是：
- 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。
- Density functional method (B3LYP) has been used to optimize the possible structures of PdY and PdYH molecules by contracted valence basis set (SDD) for Pd and Y atoms and the 6-311++G** basis set for H atom. 用密度泛函理论的B3LYP 方法; 对钯和钇原子采用SDD 收缩价基函数; 氢原子采用6-311++G**全电子基函数; 对PdY 和PdYH 体系的结构进行优化.
- time-dependent density functional method (TD-DFT) 含时密度泛函方法
- relativistic density functional method 相对论密度泛函理论
- probability density function method 概率密度函数方法
- Study on Density Functional Method of Metal-atom Wire-metal System 金属电极-原子线-金属电极体系密度泛函研究
- Study on Pd-Y Hydrides Using the Density Functional Method 钯钇合金氢化物的密度泛函研究
- Keywords ab initio;density functional method;confonnation;gauche effect; 从头算;密度泛函;构象;旁式效应;
- Density functional methods studies on geometry, vibrational frequencies and thermodynamic properties of propyl nitrate 硝酸丙酯结构、振动频率和热力学性质的密度泛函理论研究
- Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
- Calculation of Iron- Sulfur Clusters in FeS Protein Active Sites by Broken Symmetry Density Functional Method 铁硫蛋白活性中心铁硫簇的对称性破缺密度泛函计算
- Studies on the Structures, Infrared Spectra and Thermodynamic Properties of N-Fluo, N-Chloro and N-Methylsuccinimide by Using Density Functional Method 氟、氯和甲基取代丁二酰亚胺的结构、红外光谱和热力学性质的密度泛函理论研究
- Probability Density Function Method for Observing Reconstructed Attractor Structure 概率密度函数法研究重构吸引子的结构
- Keywords PdN;PdN_2;Density functional method;Relativistic effective core potential（RECP）;Many-body expansion potential energy function; 密度泛函;相对论有效原子实势（RECP）;多体展式势能函数;
- The strain energy density function equals the Helmholtz. 应变能密度函数等于亥姆霍兹函数。
- Keywords super-subcritical extraction;mining subsidence;probability distribution density function method; 极不充分开采;开采沉陷;概率密度函数法;
- 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。
- Probability Density Function Method for Studying Reconstructed Attractor and Detection of Ventricular Tachycardia and Fibrillation 概率密度函数法研究重构吸引子并检测心动过速和心室纤颤
- 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。
- Added peripherals and higher density functions (approx. 增加的外设和更高密度的功能(近似)
