Theoretical Investigation into Thermodynamics and Electronic Structure of an Ammonia-productive Molybdenum-centered Catalyst

2021 ◽  
Author(s):  
Jiawei Xu ◽  
Pu Yang ◽  
Like Deng ◽  
Na Shu ◽  
Yunlong Shang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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