Broken-Symmetry Density Functional Theory Investigation on Bis-Nitronyl Nitroxide Diradicals:  Influence of Length and Aromaticity of Couplers

2006 ◽  
Vol 110 (8) ◽  
pp. 2776-2784 ◽  
Author(s):  
Md. Ehesan Ali ◽  
Sambhu N. Datta
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
Nitronyl Nitroxide ◽  
Functional Theory

scholarly journals Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

2014 ◽  
Vol 10 (9) ◽  
pp. 3871-3884 ◽  
Author(s):  
Patrick G. Blachly ◽  
Gregory M. Sandala ◽  
Debra Ann Giammona ◽  
Tiqing Liu ◽  
Donald Bashford ◽  
...  
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Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
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Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings

2020 ◽  
Vol 224 ◽  
pp. 201-226
Author(s):  
Anja Massolle ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Broken Symmetry ◽  
Easy Access ◽  
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Functional Theory ◽  
Spin Densities

Subsystem DFT allows easy access to spin densities for arbitrary broken-symmetry states of radical aggregates.

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