密度功能理论相关论文
Possible structures of La2C2 were studied and proposed by use of density functional theory. All proposed isomers are pla......
The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very ......
Activation of sphalerite ZnS, (Zn, Fe)S, (Zn, Cu)S were carried out using the density functional theory (DFT) method. Th......
Density functional theory (DFT) calculations on a double hydrogen-bonded dimer of o-hydroxybenzoic acid were carried out......
