scholarly journals Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

2021 ◽  
Author(s):  
Daniel Graham ◽  
Xuelan Wen ◽  
Dhabih V. Chulhai ◽  
Jason Goodpaster
Keyword(s):  
Spin Densities

scholarly journals Synthesis of new hybrid 1,4-thiazinyl-1,2,3-dithiazolyl radicals via Smiles rearrangement

2017 ◽  
Vol 46 (46) ◽  
pp. 16004-16008 ◽  
Author(s):  
Petra Vasko ◽  
Juha Hurmalainen ◽  
Akseli Mansikkamäki ◽  
Anssi Peuronen ◽  
Aaron Mailman ◽  
...  
Keyword(s):  
Smiles Rearrangement ◽  
Spin Densities

New hybrid 1,4-thiazine-1,2,3-dithiazolylium salts were prepared via Smiles rearrangement. The cations can be readily reduced to the corresponding stable neutral radicals with delocalised spin densities.

Spin densities in CH2-(CH)3=CH2 radical

1962 ◽  
Vol 12 (11) ◽  
pp. 859-862 ◽  
Author(s):  
R. Lenk
Keyword(s):  
Spin Densities
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