scholarly journals Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

2014 ◽  
Vol 5 (11) ◽  
pp. 1935-1942 ◽  
Author(s):  
Volodymyr P. Sergiievskyi ◽  
Guillaume Jeanmairet ◽  
Maximilien Levesque ◽  
Daniel Borgis
Keyword(s):  
Density Functional Theory ◽  
Molar Volume ◽  
Partial Molar Volume ◽  
Density Functional ◽  
Fast Computation ◽  
Free Energies ◽  
Functional Theory ◽  
Molecular Density ◽  
Solvation Free Energies

Solvation Free Energies in Subsystem Density Functional Theory

2022 ◽  
Author(s):  
Moritz Bensberg ◽  
Paul L. Türtscher ◽  
Jan P. Unsleber ◽  
Markus Reiher ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Free Energies ◽  
Functional Theory ◽  
Solvation Free Energies

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.

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