scholarly journals Theoretical Investigation of Electronic Structure and Vibrational Spectra of Conformers of Trinitrotoluene and Trinitrophenol

2011 ◽  
Vol 119 (2) ◽  
pp. 189-192 ◽  
Author(s):  
V. Kleiza ◽  
S. Bekešienė
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Vibrational Spectra

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)...

Experimental and Theoretical Investigation of Vibrational Spectra of Coordination Polymers Based on TCE-TTF

ChemPhysChem ◽  
2011 ◽  
Vol 12 (11) ◽  
pp. 2124-2130 ◽  
Author(s):  
Iwona Olejniczak ◽  
Andrzej Łapiński ◽  
Roman Świetlik ◽  
Jean Olivier ◽  
Stéphane Golhen ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Coordination Polymers ◽  
Vibrational Spectra
Sign in / Sign up

Export Citation Format

Share Document