theory(DFT)相关论文
用密度泛函理论研究了1,1'-联萘-8,8'-二酚的基态几何构型和异构化过程.由于OH基取向不同,该分子可以形成三种异构体(ISO1、ISO2和......
In this study,truncated octahedron(TO)structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimet......
Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps ......
