transitionstate相关论文
Stone-Wales(SW)defects are possibly formed in graphene and other two-dimensional materials,and have multi-ple influence ......
Reduced graphene oxide is the precursor to produce graphene in a large scale;however,to date,there has been no consensus......
Density functional theory calculations were carried out to explore the potential energy surface (PES) associated with th......
Theoretical analysis of the conformational transformation mechanism of spiropyran:effects of charged
Besides the photochromism isomerization,the impact of the electrochemical conditions on the spiropyran/merocyanine(SP/MC......
Environment-sensitive hydrogel is a sensitive hydrogel that responses to outside stimuli.A new temperature-and pH-sensit......
苯并噻唑-β-氨基酸酯不对称Mannich反应研究,对寻找具有良好生物活性的对映异构体具有重要意义.本文采用高精度量化计算和试验相......
A rational design for improving the pepsin resistance of cellulase E4 isolated from T.fusca based on
When feeding enzymes are consumed by livestock and poultry,the stomach is the first organ to come in contact with th......
用CIS/6-31+G(D，P)方法研究了2-甲基环戊酮离子激发态的解离过程，旨在 通过研究，寻求2-甲基环戊酮离子的解离通道和解离产物。本文研......
Predicting Cell States and Developmental Routes from the Emerging Properties of a Core Endogenous Ne
Revealing the cell-fate determination and coordination during hematopoietic development is fundamental to our unders......
应用量子化学耦合簇理论CCSD和MP2方法对文提出的Titan大气中可能生成NH3的链式反应中第二个反应：N^＋＋H2→NH^＋＋H进行了热力学计算以及......
四氯化碳制备二氯卡宾反应机理的理论研究李来才（四川师范大学化学系成都６１００６６）关键词四氯化碳反应途径过滤态ＭＮＤＯ方法中图分类号Ｏ６２１．１４６二氯卡宾是有......
运用耦合簇理论OCSD方法对文献[1]提出的Titan大气中可能生成NH3的链式反应中第三个反应：NH^＋＋H2→NH2^＋＋H进行了热化学计算和分析．发现：......
用量子化学方法研究了双硅烷１，２－氢迁移热分解，全参量优化了反应物及产物的平衡几何构型，找到了反应途径，获得了过渡态，并对过渡态进行了振......
