Electron-transfer reactions: AM1 and ab initio studies on self-exchange in p-diaminobenzene systems

1993 ◽  
Vol 115 (20) ◽  
pp. 9127-9135 ◽  
Author(s):  
Guntram Rauhut ◽  
Timothy Clark
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Transfer Reactions ◽  
Electron Transfer Reactions

Electron-transfer reactions in solution: an ab initio approach

1987 ◽  
Vol 91 (11) ◽  
pp. 3081-3092 ◽  
Author(s):  
Kurt V. Mikkelsen ◽  
Esper. Dalgaard ◽  
Peter. Swanstroem
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Transfer Reactions ◽  
Electron Transfer Reactions ◽  
Ab Initio Approach

scholarly journals A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

2020 ◽  
Vol 22 (19) ◽  
pp. 10561-10568
Author(s):  
Kyle G. Reeves ◽  
Alessandra Serva ◽  
Guillaume Jeanmairet ◽  
Mathieu Salanne
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Electrochemical Properties ◽  
Ab Initio ◽  
First Principles ◽  
Ionic Species ◽  
Transfer Reactions ◽  
Electron Transfer Reactions

Ab initio molecular dynamics allow understanding of electron transfer reactions for a series of systems involved in redox supercapacitors.

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