Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts

2002 ◽  
Vol 354 (5-6) ◽  
pp. 449-457 ◽  
Author(s):  
Valérie Cavillot ◽  
Benoı̂t Champagne
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Visible Absorption ◽  
Functional Theory ◽  
Uv Visible ◽  
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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