A TD-DFT study on the electronic spectrum of Ru(II)L2 [L=bis(5′-methyl-2,2′-bipyridine-6-carboxylato)] in the gas phase and DMF solution

2006 ◽  
Vol 330 (1-2) ◽  
pp. 204-211 ◽  
Author(s):  
Ying Xu ◽  
Wen-Kai Chen ◽  
Mei-Juan Cao ◽  
Shu-Hong Liu ◽  
Jun-Qian Li ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft

TD-DFT study on electronic spectrum property for Bepp2 and its related complexes

2003 ◽  
Vol 137 (1-3) ◽  
pp. 1093-1094 ◽  
Author(s):  
Y. Liao ◽  
Y.G. Chen ◽  
Z.M. Su ◽  
Y.H. Kan ◽  
H.X. Duan ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Dft Study ◽  
Td Dft

The excited state behavior of cytosine in the gas phase: A TD-DFT study

2014 ◽  
Vol 1040-1041 ◽  
pp. 186-194 ◽  
Author(s):  
Francisco J. Avila Ferrer ◽  
Fabrizio Santoro ◽  
Roberto Improta
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Dft Study ◽  
State Behavior ◽  
Td Dft

The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water

2008 ◽  
Vol 112 (35) ◽  
pp. 10769-10772 ◽  
Author(s):  
Yannick Mercier ◽  
Fabrizio Santoro ◽  
Mar Reguero ◽  
Roberto Improta
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft

Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo/TD-DFT study

2008 ◽  
Vol 353 (1-3) ◽  
pp. 66-72 ◽  
Author(s):  
Charles M. Aguilar ◽  
Wagner B. De Almeida ◽  
Willian R. Rocha
Keyword(s):  
Monte Carlo ◽  
Electronic Spectrum ◽  
Sequential Monte Carlo ◽  
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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