The effects of high pressure on structure,elastic and electronic properties of the intermetallic Mg_2Pb were calculated by the first-principles plane wave pseud
The mechanism of VO2+ + H2 reaction in the gas phase was investigated by using density functional theory (DFT) at the CCSD//B3LYP/6-311G(2d, p) level. According
High-quality needle-like CuTaS3 single crystals have been synthesized through a chemical vapor transport(CVT) process.Crystallographic data show the special dou