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、从头算和密度泛函理论方法研究荧光素及其衍生物的电子结构和光谱性质。
It is a new kind of technique that the signals of Coriolis mass flowmeter is processed by means of DFT method.
采用DFT方法处理科氏质量流量计的信号是项新技术。
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匀的样品可首先考虑采用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.
本文采用量子化学的从头算和密度泛函方法，研究了CH2CO与H和CH2CO与CN的自由基反应机理;得到了以下结果： 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.
应用密度泛函理论B3LYP方法在6-31G(d)基组水平上计算了系列2,6-二噻吩基并苯齐聚物(nDTA,n=0-5)。
The nonlinear optical properties of three benzothiazolyl-derivatives newly synthesized were calculated using few-state model and DFT method.
摘要利用少态模型和密度泛函理论计算了新近合成的三个具有有机杂环结构的苯并噻唑衍生物的非线性光学性质。