scholarly journals DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores

2021 ◽  
Vol 27 (5) ◽  
Author(s):  
Lamia Kara Zaitri ◽  
Sidi Mohamed Mekelleche
Keyword(s):  
Dft Study ◽  
Nlo Response ◽  
Td Dft

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft

DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes

2021 ◽  
Vol 140 (5) ◽  
Author(s):  
Huimin Kang ◽  
Jinting Ye ◽  
Hongqiang Wang ◽  
Yuan Zhang ◽  
Yongqing Qiu
Keyword(s):  
Second Order ◽  
Dft Study ◽  
Effect Of Substituents ◽  
Nlo Response

Novel push-pull fluorescent dyes – 7-(diethylamino)furo- and thieno[3,2-c]coumarins derivatives: structure, electronic spectra and TD-DFT study

2018 ◽  
Vol 1160 ◽  
pp. 215-221 ◽  
Author(s):  
Igor O. Akchurin ◽  
Anna I. Yakhutina ◽  
Andrei Y. Bochkov ◽  
Natalya P. Solovjova ◽  
Michael G. Medvedev ◽  
...  
Keyword(s):  
Electronic Spectra ◽  
Fluorescent Dyes ◽  
Dft Study ◽  
Td Dft
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