Theoretical Investigation of Ferroelectric Switching of Supramolecular Rotators

来源 :中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 | 被引量 : 0次 | 上传用户:Tianzh
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
  Supramolecular Rotators undergo several possible mechanisms which change their dipoles to induce ferroelectric switching.
其他文献
采用分子动力学模拟和自由能计算方法研究了Leigh课题组合成的多氨基轮烷[1]在乙醚,乙腈,乙醇和水中的穿梭运动。该轮烷的穿梭过程伴随着大环分子的构象变化和旋转。
Hydrothiolation reactions play important roles in the synthesis of organosulfur compounds.We investigate the Rhodium-catalyzed hydrothiolation of allyl amines employing the bidentate phosphine ligands
The tensile fracture failure behavior of two irregular Nickel nanorods with the middle parts strengthen or weaken were simulated based on molecular dynamics.
The storage and efficient conversion of energy is very important for modern society.Organic-inorganic perovskite solar cells(PSCs)based on organic hole transport materials(HTMs)have attracted wide int
Oxygen Vacancy Formation at the(111)Surface of γ-Fe2O3 and(0001)Surface of α-Fe2O3 has been investigated using density functional theory.
The potential of mean force(PMF)is known as a useful tool in the study of chemical reactions.The calculations of PMF can be used to elucidate the reaction mechanism and predict the rates of chemical p
Radical transformations are useful tools for the synthesis and modification of heterocycles.It is important to understand the radical mechanism and the role of neutral radical,anion radical and cation
蛋白质与配体的相互作用是生物体系分子识别、功能蛋白和调控酶发挥其生物功能的重要途径,同时其相互作用机制是基于结构的药物设计的基础。近年来,运用分子模拟方法理论预测蛋白-配体结合构象的方法较多,其中分子对接以其快速高效的特点在分子模拟领域得到了广泛应用。
A wide range of gold-catalyzed reactions based on a dual activation mechanism has recently been reported in the literature.
炸药晶体形貌对炸药的感度等性能有重要影响,了解炸药晶体的生长机制并预测不同条件下炸药的晶形对炸药晶体堆积密度的提升和安全性能的改善具有重要意义。