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- 密度泛涵理论（DFT）density functional theory(DFT)
- 密度泛涵理论density functional theory
- 根据相关的文献报道,我们运用从头算分子轨道理论和密度泛涵理论计算出的锂离子相对于CH3-nFnO2的亲和能都能够表明络合物CH3-nFnO2-Li+在气态下能以一种稳定的物种形态被离子附着质谱检测。The affinity energies of Li+ attachment to CH3-nFnO2(n=0-3), calculated by DFT and ab intio are all large which suggest that CH3-nFnO2-Li+ complexes could be possibly detected as stable species in gas phase by ion attachment mass spectrometry.
- 运用密度泛涵理论中的离散变分方法 (DFT -DVM)对不同质子化程度的 [HxPtMo6O2 4]( 8-x) -(x =3.5、4 .5、6 )的电子结构进行了计算并对计算结果作了方差分析和F检验。The electronic structure of the Anderson flat type [H x PtMo 6O 24 ] (8- x )- ( x =3.5?4.5 and 6) anion was calculated by using the Discrete Variational Method together with Density Functional Theory (DFT-DVM).
- L indqvist型 [Mo7O2 4 ]6 - 是一类具有抗肿瘤活性的多酸药物。 运用密度泛涵理论中的离散变分方法(DFT- DVM)对一系列具有不同平衡离子的 [Mo7O2 4 ]6 -的电子结构进行了计算。The electronic structure of a Lindqvist type [Mo 7O 24 ] 6 anion with 5 different types of counterion(K +?Na +?NH 4 +? + and [NH 3Pr i] +) was calculated by using the Discrete Variational Method coupled with Density Functional Theory (DFT DVM).
- 理论依据theoretical foundation
- 提出理论advance a theory
- 化合物生成焓:一百年和密度泛函基量子机制的原子模型新时代Enthalpies of Pormation for Compounds: a Century and Comes of Age for Density Functional Based Computations
- 人口密度高的国家a densely populated country
- 政治理论Political Theory
- 风吹湖水泛白浪。The wind swept the lake into whitecaps.
- 在理论上in abstracto
- 理论上讲theoretically; in theory
- 硅酸镓镧晶体的喇曼散射及密度泛函研究Raman scattering and DFT investigation of LGS crystal
- 让我们来检验一下他的理论。Let us put his theories to the proof.
- 四分量密度泛函density
- 搭配理论collocational theory
- 他提出的新理论值得注意。His new theory is worthy of note.
- 三阶泛涵微分方程Third order functional differential equations
- 纯理论rationalism
