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;
- 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
- Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
- 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;
- 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;
- 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
- 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。
- Spline function method of interpolation. 样条函数插值法。
- 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。
- Added peripherals and higher density functions (approx. 增加的外设和更高密度的功能(近似)
