论文部分内容阅读
Pacman Mechanism and Triggering Behavior Controlled Kinetics inMetal Nanoparticle Catalyzed Cutting
【出 处】
：
第十三届全国计算机化学学会会议
【发表日期】
：
2015年期
其他文献
The compound meso-tetra-tert-butylporphyrin(H2T(t-Bu)P)is a significantly ruffled porphyrin and known as a good quencher.Compared with planar porphyrins,H2T
会议
Phosphorothioation,with sulfur replacing a nonbridging oxygen of phosphate,has emerged as a new type of epigenetic modification in microbial genomes.To under
会议
Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reductio
The design and discovery of high-performance metal-free catalytic materials for oxygen reduction reaction(ORR)electrocatalysis is vital for the development
会议
Ru(Ⅱ)催化苯甲酸类衍生物与炔烃/烯烃的环化反应能够通过C-H 活化/C-C 偶联获得杂化化合物。由于其高效高选择性以及原子经济性的特点，受到实验和理论科学家的广泛关注。
The combination of multiscale simulation methods and its applicationson solar cell materials and nan
反应分子动力学(ReaxFF MD)是一种从分子尺度模拟复杂反应体系的方法，近年来获得快速发展，已经应用于多个研究领域。然而国际上现有的ReaxFF MD 模拟平台缺乏从模拟结果中
两嵌段共聚物溶液纤维晶体生长与纳米自组装技术和神经退行性病变等热门课题密切相关。我们采用基于两嵌段共聚物格子链模型的动态蒙特卡罗分子模拟方法，研究了两种溶液情
The O-H bond fission is the main radiationless deactivation pathway of phenol under UV light1.Two conical intersections or avoided crossings of the potentia
会议