您要查找的是不是：
- 密度泛函理论B3LYP方法B3LYP
- 应用密度泛函理论B3LYP方法在6-31G(d)基组水平上计算了系列2,6-二噻吩基并苯齐聚物(nDTA,n=0-5)。Thegeometry structures of six selected model systems 2,6-dithienyl acene oligomer(nDTA,n=0-5)are optimized by means of DFT methods with B3LYP functional at 6-31G* basis set level.
- 利用从头算ab initio HF和密度泛函理论(DFT)/B3LYP方法。Electron property and isomerization reaction of pyridazine derivatives which were organic functional molecules were researched employing ab initio HF and (DFT)/B3LYP.
- 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
- 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
- 本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。Based on density functional theory(DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound and the (Salen)Mn(V)-catalyzed epoxidation.
- 泛函理论functional theory
- 密度泛函（DFT）density functional theory (DFT)
- 密度泛涵理论density functional theory
- 泛函微分方程理论Springer J. Hale Theory of Functional Differential Equations
- 密度泛涵理论（DFT）density functional theory(DFT)
- 含时密度泛函TD-DFT
- 格点密度泛函lattice density function
- 动态密度泛函理论dynamic density functional theory
- 四分量密度泛函density
- 杂化密度泛函理论hybrid DFT
- 相对论密度泛函理论The relative density functional theory
- 相对论密度泛函离散变分法fully relativistic self-consistent dirac-slater theory
- 几种交换能密度泛函的数值检验Numerical Examination of Several Exchange Energy Functionals
