scholarly journals Contrasting the optical properties of the different isomers of oligophenylene

2015 ◽  
Vol 17 (27) ◽  
pp. 17854-17863 ◽  
Author(s):  
Pierre Guiglion ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Optical Gap ◽  
Td Dft ◽  
Dependent Density

We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene.

Synthesis, photophysical and nonlinear optical properties of a series of ball-type phthalocyanines in solution and thin films

2017 ◽  
Vol 41 (5) ◽  
pp. 2020-2028 ◽  
Author(s):  
Njemuwa Nwaji ◽  
John Mack ◽  
Jonathan Britton ◽  
Tebello Nyokong
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
Optical Behaviour ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

Ball-type phthalocyanines containing heavy central metals show enhanced nonlinear optical behaviour in solution or when embedded in polymer thin films. Time dependent density functional theory (TD-DFT) calculations were used to explain the spectra.

Investigating the optical properties of BOIMPY dyes using ab initio tools

2017 ◽  
Vol 19 (16) ◽  
pp. 10554-10561 ◽  
Author(s):  
Boris Le Guennic ◽  
Giovanni Scalmani ◽  
Michael J. Frisch ◽  
Adèle D. Laurent ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Computational Approach ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Td Dft ◽  
Large Panel ◽  
Dependent Density

Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes.

scholarly journals Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

2018 ◽  
Vol 20 (21) ◽  
pp. 14537-14544 ◽  
Author(s):  
Flip de Jong ◽  
Milica Feldt ◽  
Jonas Feldt ◽  
Jeremy N. Harvey
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
P Absorption ◽  
Dependent Density

Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl–BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach.

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)...

Sign in / Sign up

Export Citation Format

Share Document