scholarly journals Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding

2018 ◽  
Vol 149 (13) ◽  
pp. 134111 ◽  
Author(s):  
Ala Aldin M. H. M. Darghouth ◽  
Gabriela Calinao Correa ◽  
Sacha Juillard ◽  
Mark E. Casida ◽  
Alexander Humeniuk ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Tight Binding ◽  
Time Dependent ◽  
Functional Theory ◽  
Excitonic Effects ◽  
Dependent Density

scholarly journals Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

2011 ◽  
Vol 40 (42) ◽  
pp. 11070 ◽  
Author(s):  
P. Chandrasekaran ◽  
S. Chantal E. Stieber ◽  
Terrence J. Collins ◽  
Lawrence Que, Jr. ◽  
Frank Neese ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Edge Absorption ◽  
High Valent ◽  
Dependent Density
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