The effects of macrocycle and anchoring group replacements on the performance of porphyrin based sensitizer: DFT and TD-DFT study

2015 ◽  
Vol 76 ◽  
pp. 22-33 ◽  
Author(s):  
A.S. Shalabi ◽  
A.M. El Mahdy ◽  
H.O. Taha ◽  
K.A. Soliman
Keyword(s):  
Dft Study ◽  
Td Dft ◽  
Anchoring Group

scholarly journals The fluorescence quenching phenomenon in newly synthesized blue fluorescence protein molecule caused by anchoring group substitution: a DFT and TD-DFT study

RSC Advances ◽  
2017 ◽  
Vol 7 (22) ◽  
pp. 13561-13569 ◽  
Author(s):  
Chi Ma ◽  
Yufang Liu ◽  
Chaozheng Li ◽  
Yonggang Yang
Keyword(s):  
Fluorescence Quenching ◽  
Protein Molecule ◽  
Dft Study ◽  
Blue Fluorescence ◽  
Dft Methods ◽  
Td Dft ◽  
Fluorescence Protein ◽  
Anchoring Group ◽  
Quenching Phenomenon

The newly synthesized blue fluorescence protein (BFP) molecule combined with its derivatives were fully investigated using DFT and TD-DFT methods.

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

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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