scholarly journals 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

2007 ◽  
Vol 111 (2) ◽  
pp. 490-490 ◽  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Dependent Density

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

2014 ◽  
Vol 118 (23) ◽  
pp. 12450-12458 ◽  
Author(s):  
Giovanni Barcaro ◽  
Luca Sementa ◽  
Alessandro Fortunelli ◽  
Mauro Stener
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Silver Nanoshells ◽  
Dependent Density

Studies on optical properties of Si220 nanoclusters via time-dependent density functional theory calculations

2016 ◽  
Vol 32 (6) ◽  
pp. 1028-1033 ◽  
Author(s):  
Wenhua Yang ◽  
Wencai Lü ◽  
Xuyan Xue ◽  
Qingjun Zang ◽  
Caizhuang Wang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
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.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

2007 ◽  
Vol 76 (2) ◽  
Author(s):  
Guangde Tu ◽  
Zilvinas Rinkevicius ◽  
Olav Vahtras ◽  
Hans Ågren ◽  
Ulf Ekström ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density
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