Assessment of time-dependent density-functional theory for the calculation of critical features in the absorption spectra of a series of aromatic donor–acceptor systems

2002 ◽  
Vol 116 (20) ◽  
pp. 8761-8771 ◽  
Author(s):  
Christine Jamorski ◽  
James B. Foresman ◽  
Carlo Thilgen ◽  
Hans-Peter Lüthi
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Aromatic Donor ◽  
Donor Acceptor ◽  
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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