scholarly journals Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments

2004 ◽  
Vol 121 (2) ◽  
pp. 1066-1073 ◽  
Author(s):  
David Domı́nguez-Ariza ◽  
Christoph Hartnig ◽  
Carmen Sousa ◽  
Francesc Illas
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Transfer Reactions ◽  
Electron Transfer Reactions

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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