scholarly journals Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

2019 ◽  
Vol 151 (6) ◽  
pp. 064107 ◽  
Author(s):  
Federica Frati ◽  
Frank de Groot ◽  
Javier Cerezo ◽  
Fabrizio Santoro ◽  
Lan Cheng ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Coupled Cluster ◽  
X Ray ◽  
X Ray Absorption

Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra

2021 ◽  
Vol 154 (15) ◽  
pp. 154108
Author(s):  
Sebastian M. Thielen ◽  
Manuel Hodecker ◽  
Julia Piazolo ◽  
Dirk R. Rehn ◽  
Andreas Dreuw
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
X Ray ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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