Spin density transfer from guest to host in endohedral heterofullerene dimers

2019 ◽  
Vol 21 (14) ◽  
pp. 7605-7612
Author(s):  
Vinit Vinit ◽  
C. N. Ramachandran
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Functional Theory ◽  
Density Transfer

The endohedral heterofullerenes (B@C59B)2, (B@C59N)2, (N@C59B)2 and (B@C59N–N@C59B) are investigated using dispersion corrected density functional theory.

Energy components in spin-density functional theory

2021 ◽  
Vol 104 (2) ◽  
Author(s):  
Federico Zahariev ◽  
Mark S. Gordon ◽  
Mel Levy
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Components
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