Ab initio studies of electron transfer. 2. Pathway analysis for homologous organic spacers

1993 ◽  
Vol 97 (13) ◽  
pp. 3199-3211 ◽  
Author(s):  
Congxin Liang ◽  
Marshall D. Newton
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Pathway Analysis

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

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