ONIOM计算相关论文
我们最近的实验显示：对于分子中含有酰胺基的苯并菲液晶化合物C18H6（OC5H11）3（OCH2CONHC4H9）3，对称化合物有比反对称异构体更高的清亮点......
The hybrid calculations with ONIOM(B3LYP/6-31G*:AM1) method were carried out on the tautomerization reaction of formamid......
