scholarly journals Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

2009 ◽  
Vol 131 (6) ◽  
pp. 064101 ◽  
Author(s):  
Harald Oberhofer ◽  
Jochen Blumberger
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Condensed Phase ◽  
Density Functional ◽  
Transfer Reactions ◽  
Electron Transfer Reactions

scholarly journals A molecular density functional theory approach to electron transfer reactions

2019 ◽  
Vol 10 (7) ◽  
pp. 2130-2143 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Benjamin Rotenberg ◽  
Maximilien Levesque ◽  
Daniel Borgis ◽  
Mathieu Salanne
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Transfer Reactions ◽  
Interfacial Water ◽  
Theory Approach ◽  
Computational Tool ◽  
Functional Theory ◽  
Electron Transfer Reactions ◽  
Molecular Density

Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.

Electron transfer reactions in condensed phase: Effect of reversibility

2012 ◽  
Vol 85 (2) ◽  
Author(s):  
Kajal Dhole ◽  
Naresh K. Jena ◽  
Alok Samanta ◽  
Swapan K. Ghosh
Keyword(s):  
Electron Transfer ◽  
Condensed Phase ◽  
Transfer Reactions ◽  
Phase Effect ◽  
Electron Transfer Reactions
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