Theoretical and experimental investigations on borospherenes,borophenes,boronanotubes,and their meta

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:luluwm
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
  Boron as a typical electron-deficient element has a rich chemistry next only to carbon in the periodical table.Boron-based nanomaterials have attracted considerable attention in recent years.
其他文献
This research is aiming at study the mechanism and its applications of pH-dependent photo-induced release reaction of selected photosensitive aromatic carbonyl
会议
  A combined DFT and experimental study was performed to reveal the mechanism of isocyanide-alkyne cycloaddition.Our results indicate that the mechanism of th
空穴-粒子对称的图形酉群理论可被用于发展极简洁的内收缩单双激发组态相互作用(icMRCISD)方法及程序.基于空穴-粒子对称,无需复杂的公式,即可开发出高效的内收缩MRCI 程序.2
会议
Epitaxial growth is a promising way to massively produce high-quality crystalline graphene for various technological applications.To understand its mechanisms,d
会议
  Potassium channels are a broad family of membrane proteins present in almost every cell,and their rapid and highly selective conduction of potassium ions ac
In hybrid quantum mechanical molecular mechanical(QM/MM)calculations,point charges(or multipole moments)from MM atoms generate an electrostatic embedding potent
会议
Lewis electron pair(LEP) model has established electron pair as one of the most important concepts in chemistry in the 20th century.1 The importance of this mod
会议
  A linear scaling method based on non-orthogonal localized molecular orbitals(NOLMO)has been proposed.NOLMOs are the most localized representation of electro
已知测序的蛋白中有超过 30%的蛋白质是膜蛋白,而且已经验证作为药物靶标的蛋白中有超过一半是膜蛋白.膜蛋白所处的微观环境-细胞膜组成异常复杂有别于传统各向同性的溶液环境
会议
We propose a new unified theoretical framework to construct equivalent representations of the multi-state Hamiltonian operator and present several approaches fo
会议