| 查看: 494 | 回复: 0 | |||
robertleaf新虫 (初入文坛)
|
[求助]
求助各位大神帮忙看看审稿意见
|
|
The procedure of using different DFT functionals for computing the geometry and the vertical excitations is not justified, despite it has been used in the past. In fact, it could get to improper errors deriving from the inconsistency between the calculations. The sentence "The consequence of computational simulation of the vertical transition energy shows that the computational consequence of the mPW1PW91 method is in well consistent with experimental value." is not justified. For the reasons reported in point 1. I do not believe this is a valid meter to validate the computational approach. Consistency between the evaluation of the geometries and the electronic properties is missing. HOMO and LUMO energy level are not enough to justify the onto-electronic or photophysical mechanisms. Furthermore, most of the time, the LUMO energy is not correct as computed by DFT. The authors should in fact calculate the electron affinity and the ionization potential values and then correct them with medium effects. Reporting the computed absorption spectra as curves instead of vertical lines, it is not justify. Which curve has been used (Gaussian or Lorentzian)? What are the curve parameters? In my opinion, the authors should only report vertical bars. |
回复此楼» 猜你喜欢
研究发现一个新的临界系数，独立于临界压缩因子
已经有7人回复
-
PbS量子点如何确定浓度
已经有11人回复
-
物理化学论文润色/翻译怎么收费?
已经有254人回复
-
200年来人们一直无法破解的难题： 气液临界点状态方程
已经有7人回复
-
关于引力延迟下双星系统角动量不守恒的疑惑---求高手解答！
已经有10人回复
-
大湾区大学刘天辉课题组招收2026级博士生（与中山大学物理学院联合培养）
已经有22人回复
-
PbS量子点紫外吸收
已经有0人回复
-
比利时鲁汶大学与国家留学基金委共同资助博士研究生CSC-KU Leuven PhD Scholarship
已经有0人回复
-
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生
已经有11人回复
-
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事
已经有0人回复