Density-Functional相关论文
Synthesis, Structure and Characterization of a Biologically Active Compound Based on 5-Nitrosalicyla
本文通过对荣华二采区10...
We have investigated the electronic states of clean Fe(001) and oxygen adsorbed Fe(001)–p(1 × 1)-O films epitaxial......
基于密度泛函理论，计算了团簇Ni7的两种异构体和氢原子结合形成的复合物Ni7H能量，得到Ni2的这两种异构体与H原子的最佳结合方式——-......
Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Stud
The structural, electronic and optical properties of rocksalt CdO have been studied using the plane-wave-based pseudo-po......
The combination of 5,5'-bistetrazole-1,1'-diolate(TKX-50) and ammonium perchlorate(AP) can make greater use of t......
