DFT-methods

基本解釋

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(jié)構(gòu)和光譜性質(zhì)。
It is a new kind of technique that the signals of Coriolis mass flowmeter is processed by means of DFT method.
采用DFT方法處理科氏質(zhì)量流量計的信號是項新技術(shù)。
When the surface energy of the sample is relatively even, the DFT method is a good choice.
表征材料表面能量均勻的樣品可首先考慮采用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.
本文采用量子化學(xué)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(yīng)機理;得到了以下結(jié)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(yīng)用密度泛函理論B3LYP方法在6-31G(d)基組水平上計算了系列2,6-二噻吩基并苯齊聚物(nDTA,n=0-5)。