| 查看: 537 | 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
需要一个圆偏振光诱导化学反应，请问使用圆偏振光作为光源，应该需要哪些设备搭建
已经有0人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有166人回复
-
分子动力学模拟合作需求
已经有4人回复
-
求ENDNOTE破解软件安装包
已经有7人回复
-
河海大学 （211.双一流高校）钙钛矿光电实验室丁勇团队欢迎有志青年！
已经有3人回复
-
黑龙江省原子能研究院化学课题组招收2026级化学专业或化学相关专业硕士生
已经有0人回复
-
26博士申请
已经有0人回复
-
湖北文理学院材料与化工专硕还有调剂名额，欢迎大家推荐考生！
已经有1人回复
-
求助：三乙酰丙酮铁（Fe(acac)₃）标准红外(IR)与XRD谱图/数据
已经有1人回复
40