DFT-methods

常見例句

• 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(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)。
• 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(tài)模型和密度泛函理論計算了新近合成的三個具有有機雜環(huán)結(jié)構(gòu)的苯并噻唑衍生物的非線性光學性質(zhì)。
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