bindingenergies相关论文
用密度泛函理论在B3LYP/6-31G*的计算水平上研究了不同烷基链长的氯代N-甲基吗啉,通过计算可知N-甲基乙基吗啉与一个氯离子形成的......
Benchmark Study of Popular Density Functionals for Calculating Binding Energies of Three-Center Two-
Density functional theory(DFT)can be used to study the three-center two-electron(3c2e)bonding mode,which is universal in......
采用密度泛函理论的第一性原理方法研究了扶手椅型g-C3N4纳米带(AC-g-C3N4NRs)和锯齿型g-C3N4纳米带(ZZ-g-C3N4NRs)的电子结构和光......
