Time dependent-density functional theory (TD-DFT) and experimental studies of UV–Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

2018 ◽  
Vol 1157 ◽  
pp. 463-468 ◽  
Author(s):  
Eliana Maira A. Valle ◽  
Vinicius Gonçalves Maltarollo ◽  
Michell O. Almeida ◽  
Kathia Maria Honorio ◽  
Mauro Coelho dos Santos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Density Functional ◽  
Experimental Studies ◽  
Time Dependent ◽  
Functional Theory ◽  
Visible Spectra ◽  
Td Dft ◽  
Uv Visible ◽  
Dependent Density

TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids

2020 ◽  
Vol 22 (15) ◽  
pp. 7864-7874 ◽  
Author(s):  
Amjad Ali ◽  
Muhammad Imran Rafiq ◽  
Zhuohan Zhang ◽  
Jinru Cao ◽  
Renyong Geng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electron Acceptors ◽  
Time Dependent ◽  
Functional Theory ◽  
Visible Spectra ◽  
Td Dft ◽  
Fused Ring ◽  
Uv Visible ◽  
Dependent Density

The accuracy of Time-Dependent Density Functional Theory in predicting the vertical absorption wavelength of 50 widely-used fused-ring electron acceptors (FREAs) has been investigated by considering the solvent effects.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Td Dft ◽  
Dependent Density

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

scholarly journals The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

2014 ◽  
Vol 13 (11) ◽  
pp. 1549-1560 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Water Cluster ◽  
Density Functional ◽  
Uv Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

MP2, DFT and TD-DFT applied to benzene–(water)6 clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

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