Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study

2021 ◽  
Author(s):  
Nupur Pandey ◽  
Mohan Singh Mehata ◽  
Sanjay Pant ◽  
Neeraj Tewari
Keyword(s):  
Dft Study ◽  
Nlo Properties ◽  
Td Dft

Effect of the Side-Chain Length and NLO Properties of the N-ethyl-N,N,N-trialkylammonium Ionic Liquids – A DFT Study

2021 ◽  
pp. 116251
Author(s):  
M.A. Olea-Amezcua ◽  
J.E. Castellanos-Águila ◽  
H. HernÁndez-Cocoletzi ◽  
E. Ferreira ◽  
M. Trejo-Durán ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Chain Length ◽  
Dft Study ◽  
Side Chain ◽  
Side Chain Length ◽  
Nlo Properties

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

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
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