Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

2012 ◽  
Vol 116 (8) ◽  
pp. 2504-2512 ◽  
Author(s):  
Daniel Borgis ◽  
Lionel Gendre ◽  
Rosa Ramirez
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Polar Solvents ◽  
Functional Theory ◽  
Molecular Density ◽  
Theory Application ◽  
Transfer Thermodynamics

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.

Molecular density functional theory of solvation: From polar solvents to water

2011 ◽  
Vol 134 (19) ◽  
pp. 194102 ◽  
Author(s):  
Shuangliang Zhao ◽  
Rosa Ramirez ◽  
Rodolphe Vuilleumier ◽  
Daniel Borgis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polar Solvents ◽  
Functional Theory ◽  
Molecular Density
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