Time-dependent density functional theory determination of the absorption spectra of naphthoquinones

2006 ◽  
Vol 328 (1-3) ◽  
pp. 324-332 ◽  
Author(s):  
Denis Jacquemin ◽  
Julien Preat ◽  
Valérie Wathelet ◽  
Eric A. Perpète
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
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
Sign in / Sign up

Export Citation Format

Share Document