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- 密度泛函B3LYPPotential energy function B3LYP
- 密度泛函(B3LYP)Density functional theory (DFT)
- 应用密度泛函B3LYP方法合并Dunning等人的相关一致自恰基组d-aug-cc-pVxZ(x=D,T,Q,5,6),研究了阳离子SiX+(X=F,Cl,S,P,Br)的基态光谱常数和分子特性.Structure,spectroscopic constants and molecular properties of several cations SiX+(X=F,Cl,S,P,Br) in their ground states have been studied in detail using HF/DF B3LYP method together with a series of doubly augmented correction consistent basis sets d-aug-cc-pVxZ (x=D,T,Q,5,6).
- 密度泛函理论B3LYP方法B3LYP
- 对含重元素体系的接合二分量-标量相对论密度泛函计算方法A Scheme for Jointed Two Component-scalar Relativistic Density Functional Calculations of Systems Containing Heavy Elements
- 近似相对论与非相对论密度泛函理论高精度计算方法和程序High Accurate Computational Method and Program for Approximate Relativistic and Non-relativistic Density Functional Calculations
- 运用高精度密度泛函B3LYP/6-311+G*方法,对(BCO)5M和[(BCO)5]2M(M=L i+,Na+,K+,Be2+,Mg2+,Ca2+)16种配合物的经典几何构型(正五角单锥(C5v),交错式(D5d)和重叠式(D5h))进行了理论计算.We have adopted B3LYP/6-311+G~* method to optimize the typical structures of sixteen boron carbonyl metallocenes,(BCO)_5M and [(BCO)_5]_2M(M=Li~+,Na~+,K~+,Be~(2+),Mg~(2+),Ca~(2+)).
- 甘氨酸在正、负电性纳米银上的吸附及振动谱的密度泛函计算Possible Adsorption of Glycine on the Surface of Negative and Positive Silver and Research by DFT
- 密度泛函方法density functional method
- 泛函密度理论DFT
- 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.Density functional theory (DFT) B3LYP calculations were performed on end-on linear and bent FeN_2 structures using 6-311+G(d) basis sets.
- 运用密度泛函理论(DFT)在B3LYP/6-31G水平上,对4个邻菲罗林桥联多胺进行几何构型的全优化。Theoretical studies on a series of phenanthroline-bridging polyamine were carried out using the Density Functional Theory (DFT)at B3LYP/6-31G level to obtain optimized equilibrium structure.
- 密度泛函理论方法研究稀土-过渡金属化合物的磁性和自旋密度图Magnetic Properties and Spin Density Maps for Rare Earth-Transition Metal Complexes: A Density Functional Study
- 氯化亚铜在活性炭载体表面单层分散的密度泛函理论计算Density Functional Theory Calculations of Cuprous Chloride Monolayer Supported on Activated Carbon
- 含时密度泛函TD-DFT
- 格点密度泛函lattice density function
- 密度泛函计算Density functinal theory
- 密度泛函(DFT)density functional theory (DFT)
- 四分量密度泛函density
- 密度泛函(DKT)Density functional theory (DFT)