A theoretical investigation of the electronic structure and some thermodynamic properties of β-PbF2

1988 ◽  
Vol 21 (31) ◽  
pp. 5351-5359 ◽  
Author(s):  
M Nizam ◽  
Y Bouteiller ◽  
B Silvi ◽  
C Pisani ◽  
M Causa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
Theoretical Investigation

Theoretical investigation of electronic structure, elastic and thermodynamic properties of chalcopyrite CdSiP2

2013 ◽  
Vol 72 ◽  
pp. 26-31 ◽  
Author(s):  
Zhiyu He ◽  
Beijun Zhao ◽  
Shifu Zhu ◽  
Baojun Chen ◽  
Haijun Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
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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