我两个月前投了一篇计算和实验相结合的文章到Comptes rendus chimie ，文章里使用了PCM模型来探讨了溶剂对化合物稳定性的影响。其中的一条审稿意见如下：Although the author has considered a PCM to perform the DFT Calculations, I still believe that it is essential to consider the interactions with first sphere solvent molecules to confirm or infirm different mechanistic routes.Has the author perform any calculations along this line?
请教大家我下一步应该加入什么计算方法再论证我的实验比较好？
回复此楼
