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(jì)的信號(hào)是項(xiàng)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(jī)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(jì)算了系列2,6-二噻吩基并苯齊聚物(nDTA,n=0-5)。