scholarly journals Density functional theory study of superoxide ions as impurities in alkali halides

2020 ◽  
Vol 22 (24) ◽  
pp. 13378-13389
Author(s):  
Alexander S. Tygesen ◽  
Nicolai R. Mathiesen ◽  
Jin Hyun Chang ◽  
Juan María García-Lastra
Keyword(s):  
Density Functional Theory ◽  
Unpaired Electron ◽  
Density Functional ◽  
Alkali Halides ◽  
Density Functional Theory Study ◽  
Functional Theory

An exhaustive mapping of the orientation of the unpaired electron from a superoxide impurity in alkali halides using DFT.

scholarly journals Correction: Density functional theory study of superoxide ions as impurities in alkali halides

2020 ◽  
Vol 22 (25) ◽  
pp. 14376-14376
Author(s):  
Alexander S. Tygesen ◽  
Nicolai R. Mathiesen ◽  
Jin Hyun Chang ◽  
Juan María García-Lastra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Halides ◽  
Chem Phys ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Phys Chem Chem Phys

Correction for ‘Density functional theory study of superoxide ions as impurities in alkali halides’ by Alexander S. Tygesen et al., Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/d0cp00719f.

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

2021 ◽  
Vol 519 ◽  
pp. 120260
Author(s):  
Luana-Flavia Radu ◽  
Amr A.A. Attia ◽  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Carbonyls
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