scholarly journals Efficient molecular density functional theory using generalized spherical harmonics expansions

2017 ◽  
Vol 147 (9) ◽  
pp. 094107 ◽  
Author(s):  
Lu Ding ◽  
Maximilien Levesque ◽  
Daniel Borgis ◽  
Luc Belloni
Keyword(s):  
Density Functional Theory ◽  
Spherical Harmonics ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Density ◽  
Generalized Spherical Harmonics

scholarly journals Study of a water-graphene capacitor with molecular density functional theory

2019 ◽  
Vol 151 (12) ◽  
pp. 124111 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Benjamin Rotenberg ◽  
Daniel Borgis ◽  
Mathieu Salanne
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Density

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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