LUMO能级相关论文
本文设计并计算了三个基于三苯胺及其衍生物类的空穴传输材料T1、T2、T3,基于密度泛函理论分析了这三种材料的能级、前线分子轨道......
腺嘌分子，其一个由 ultrafast 激光脉搏激动，的叠的对的 nonradiative 腐烂被半古典作品动力学模拟学习。这模拟调查在 ultrafast 腐......
Two-dimensional like conjugated copolymers for high efficiency bulk-heterojunction solar cell applic
Three two-dimensional like conjugated copolymers PFSDCN,PFSDTA and PFSDCNIO,which consist of alternating fluorene and tr......
有机电致发光材料能带的准确测定对于有机电致发光器件研究至关重要.电化学方法(如循环伏安法)是表征有机材料的HOMO能级的简单而......
研究了一种利用无荧光稀土配合物与同一受体材料形成的界面激基复合物的发射来大致估算其最低未占据轨道（LUMO）能级简单方法。镥、钆......
在HF/ 3-21G水平下,对13种非金属二元氢化物分子(HF,HCl,HBr,HI,H2O,H2S,H2Se,H2Te,NH3,PH3,AsH3,CH4和SiH4)进行了几何构型全优化......
Two novel dihydropyran compounds(1 and 2) containing a triphenylamine group were synthesized and characterized. The stru......
In this study,DFT-B3LYP level of theory with the 6-311G basis set was used to calculate a set of molecular descriptors o......
The structure of 3-acetyl-8-methoxy-coumarin (AMC) was verified by single-crystal X-ray crystallography. It crystallizes......
设计和合成了一种新型苝酰亚胺电子受体—N,N′-二嘧啶基苝四羧基二酰亚胺(DMP),利用傅里叶红外光谱和元素分析表征了DMP的分子结......
