如何回复审稿人意见

gonglijing

大家好，论文中共模拟了五个分子的基态和激发态性质，其中一个分子是实验中已合成并给出结构参数的分子，记为化合物1，另外四个分子是以化合物1为基础，用NH2或NO2单元对化合物1上的甲烷基团进行了取代。两位审稿人，审稿人1让小修，审稿人2拒稿，编辑给的意见是修改。现审稿人回复的部分意见如下，不知怎么回复好，望大家能帮我给出解决问题的建议。先谢谢大家

Reviewer #1:

1.The authors are explicitly mentioning that the excitations involved in the absorption spectrum of the helicenes have a partial CT character. PBE0 is known to underperform in some cases when CT is involved, giving wrong state orders.
Have the authors checked the nature of the states in comparison with a functional with long range correction (CAM-B3LYP or wB97XD)? This should just be done for the reference compound to show that the more accurate bands predicted with PBE0 are the right one, from a qualitative point of view.

2.Introduction "is trimmed by inserting an electron donor and/or electron acceptor group ino into its molecule skeleton" take away ino, are you sure that a molecule can be trimmed?

Reviewer #2:

By calculating these properties of molecules, the authors did not indicate a motivation in which field they would reach the result. Here, focusing on photovoltaic and solar cell applications of these molecules will be beneficial for the maturation of the study.

wzkchem5

Reviewer #1
1按审稿人说的做就行了，从你的5个分子里挑一个简单的、有CT的分子，用wB97XD重新算一下，看和PBE0是否对应
2把trimmed改成modified
Reviewer #2
按审稿人说的改，在introduction里说清楚你的分子主要在什么领域可能有应用

gonglijing

wzkchem5 发表于 2021-2-24 11:48
Reviewer #1
1按审稿人说的做就行了，从你的5个分子里挑一个简单的、有CT的分子，用wB97XD重新算一下，看 ...

非常感谢。