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

scholarly journals Relaxation of the excited N-(2-hydroxy benzylidene) aniline molecule: An ab initio and TD DFT study

2010 ◽  
Vol 122 (6) ◽  
pp. 857-865 ◽  
Author(s):  
Biswajit Chowdhury ◽  
Rina De ◽  
Pinaky Sett ◽  
Joydeep Chowdhury
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Aniline Molecule ◽  
Td Dft

Ab initio and TD-DFT study of the structural and spectroscopic properties of C30H10as a new buckybowl

2016 ◽  
Vol 24 (9) ◽  
pp. 577-587
Author(s):  
Syamak Nasiri Kokhdan ◽  
Adel Reisi-Vanani ◽  
Masood Hamadanian
Keyword(s):  
Ab Initio ◽  
Spectroscopic Properties ◽  
Dft Study ◽  
Td Dft

An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red

2009 ◽  
Vol 11 (22) ◽  
pp. 4471 ◽  
Author(s):  
Patrick Owen Tuck ◽  
Robert Christopher Mawhinney ◽  
Manit Rappon
Keyword(s):  
Solvent Effect ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Nile Red ◽  
Dft Study ◽  
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.

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