Optical Properties ofN-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments

2006 ◽  
Vol 110 (37) ◽  
pp. 18651-18660 ◽  
Author(s):  
E. Fabiano ◽  
F. Della Sala ◽  
G. Barbarella ◽  
S. Lattante ◽  
M. Anni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Dependent Density

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.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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