scholarly journals Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates

APL Materials ◽  
2021 ◽  
Vol 9 (2) ◽  
pp. 021109 ◽  
Author(s):  
Fei Wang ◽  
Zhongling Lang ◽  
Likai Yan ◽  
Alessandro Stroppa ◽  
Josep M. Poblet ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Molecule ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

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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