A double-QM/MM method for investigating donor–acceptor electron-transfer reactions in solution

2014 ◽  
Vol 16 (36) ◽  
pp. 19530-19539 ◽  
Author(s):  
Zdenek Futera ◽  
Keitaro Sodeyama ◽  
Jaroslav V. Burda ◽  
Yasuaki Einaga ◽  
Yoshitaka Tateyama
Keyword(s):  
Electron Transfer ◽  
Outer Sphere ◽  
Reaction Scheme ◽  
Transfer Reactions ◽  
Electron Transfer Reactions ◽  
Charge Densities ◽  
Transfer Processes ◽  
Donor Acceptor ◽  
Outer Sphere Electron Transfer ◽  
Electron Transfer Processes

A double-QM/MM method can explore the distant-dependent phenomena of outer-sphere electron transfer processes. This method allows easy control of donor–acceptor spin-charge densities within the full-reaction scheme.

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