Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation

1989 ◽  
Vol 164 (2-3) ◽  
pp. 247-252 ◽  
Author(s):  
E. Ortí ◽  
J.L. Brédas
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Effective Hamiltonian ◽  
Metal Free ◽  
Structure Of Metal

Electronic Structure of Metal-Free Porphyrazines in Thin Films

2003 ◽  
Vol 107 (42) ◽  
pp. 11643-11647 ◽  
Author(s):  
D. Pop ◽  
B. Winter ◽  
W. Freyer ◽  
I. V. Hertel ◽  
W. Widdra
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Metal Free ◽  
Structure Of Metal

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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