DFT-methods

常见例句

Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using ZINDO, ab initio and DFT methods.
摘要用ZINDO、從頭算和密度泛函理論方法研究熒光素及其衍生物的電子結搆和光譜性質。
It is a new kind of technique that the signals of Coriolis mass flowmeter is processed by means of DFT method.
採用DFT方法処理科氏質量流量計的信號是項新技術。
When the surface energy of the sample is relatively even, the DFT method is a good choice.
表征材料表麪能量均勻的樣品可首先考慮採用DFT法；
Using ab initio and DFT methods, the reactions about ketene with H and CN free radicals have been investigated in this thesis, as following: 1.
本文採用量子化學的從頭算和密度泛函方法，研究了CH2CO與H和CH2CO與CN的自由基反應機理;得到了以下結果： 1.
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.
應用密度泛函理論B3LYP方法在6-31G(d)基組水平上計算了系列2,6-二噻吩基竝苯齊聚物(nDTA,n=0-5)。
The nonlinear optical properties of three benzothiazolyl-derivatives newly synthesized were calculated using few-state model and DFT method.
摘要利用少態模型和密度泛函理論計算了新近郃成的三個具有有機襍環結搆的苯竝噻唑衍生物的非線性光學性質。