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- 密度泛涵理論（DFT）density functional theory(DFT)
- 密度泛涵理論density functional theory
- 根據相關(guān)的文獻報道,我們運用從頭算分子軌道理論和密度泛涵理論計算出的鋰離子相對于CH3-nFnO2的親和能都能夠表明絡(luò )合物CH3-nFnO2-Li+在氣態(tài)下能以一種穩定的物種形態(tài)被離子附著(zhù)質(zhì)譜檢測。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.
- 運用密度泛涵理論中的離散變分方法 (DFT -DVM)對不同質(zhì)子化程度的 [HxPtMo6O2 4]( 8-x) -(x =3.5、4 .5、6 )的電子結構進(jìn)行了計算并對計算結果作了方差分析和F檢驗。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 - 是一類(lèi)具有抗腫瘤活性的多酸藥物。 運用密度泛涵理論中的離散變分方法(DFT- DVM)對一系列具有不同平衡離子的 [Mo7O2 4 ]6 -的電子結構進(jìn)行了計算。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).
- 理論依據theoretical foundation
- 提出理論advance a theory
- 化合物生成焓:一百年和密度泛函基量子機制的原子模型新時(shí)代Enthalpies of Pormation for Compounds: a Century and Comes of Age for Density Functional Based Computations
- 人口密度高的國家a densely populated country
- 政治理論Political Theory
- 風(fēng)吹湖水泛白浪。The wind swept the lake into whitecaps.
- 在理論上in abstracto
- 理論上講theoretically; in theory
- 硅酸鎵鑭晶體的喇曼散射及密度泛函研究Raman scattering and DFT investigation of LGS crystal
- 讓我們來(lái)檢驗一下他的理論。Let us put his theories to the proof.
- 四分量密度泛函density
- 搭配理論collocational theory
- 他提出的新理論值得注意。His new theory is worthy of note.
- 三階泛涵微分方程Third order functional differential equations
- 純理論rationalism
