Time-dependent density functional theory study of the X-ray emission spectroscopy of amino acids and proteins

2020 ◽  
Vol 757 ◽  
pp. 137860
Author(s):  
Aleksandra Foerster ◽  
Nicholas A. Besley
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Emission Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
X Ray ◽  
Dependent Density

scholarly journals Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

2019 ◽  
Vol 151 (14) ◽  
pp. 144114 ◽  
Author(s):  
Yu Zhang ◽  
Uwe Bergmann ◽  
Robert Schoenlein ◽  
Munira Khalil ◽  
Niranjan Govind
Keyword(s):  
Density Functional Theory ◽  
Emission Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Core Hole ◽  
Functional Theory ◽  
X Ray ◽  
Dependent Density

scholarly journals Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

2012 ◽  
Vol 137 (19) ◽  
pp. 194306 ◽  
Author(s):  
Yu Zhang ◽  
Jason D. Biggs ◽  
Daniel Healion ◽  
Niranjan Govind ◽  
Shaul Mukamel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
Dependent Density
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