A Theoretical Study of the Electronic Structure and Charge Transport Properties of Thieno[2,3-b]benz

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:myrost
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Developing new organic semiconductors with good electrical performance and high ambient stability has been a challenge issue in the field of organic field effect transistors(OFETs).Recently,fused thiophenes have been identified as the potential candidates to overcome this challenge because of their extensive conjugated structures,high ambient stability and strong intermolecular interactions.
其他文献
  One of the most important open problems in electronic structure theory is the formulation of accurate and robust computational methods that can be applied t
会议
  Taking advantage of the unique capacity of surface plasmon resonance,plasmon-mediated heterogeneous catalysis has recently come into focus as a promising te
  A parallel code for state-to-state quantum dynamics with propagation of time-dependent wavepacket in reactant coordinates has been developed on GPUs.The pro
  Metal and metal oxide surfaces for practical use in heterogeneous catalysis usually exhibit rather complex structures.This is largely due to the fact that t
  The flexible small-cavity macrocycle,trans-calix[2]benzene[2]pyrrolide(H2L),has been found experimentally to complexate low-valent UⅢ and UⅣ with binding
  CaO,well-known as the desulphurizer; has been demonstrated to effective in capturing oxidized mercury(HgCl2,HgO,HgCl,etc.)other than Hg0 in the flue gas on
  Second-order M(o)ller-Plesset perturbation(MP2)theory [1] is widely used,both in conventional wavefunction-based quantum chemistry models [2,3] and in the m
  We present a detailed discussion of self-energy embedding theory(SEET)which is a quantum embedding scheme allowing us to describe a chosen subsystem very ac
会议
  The chemical kinetic mechanism of combustion of fuels is composed of a series of elementary reactions.Being the key parameters of the chemical kinetic mecha