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

scholarly journals Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation

2020 ◽  
Vol 124 (31) ◽  
pp. 6885-6893
Author(s):  
Daniel Borgis ◽  
Sohvi Luukkonen ◽  
Luc Belloni ◽  
Guillaume Jeanmairet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Density ◽  
Theory Application ◽  
Hydrophobic Solvation ◽  
Simple Parameter

scholarly journals Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

2021 ◽  
Vol 155 (2) ◽  
pp. 024117
Author(s):  
Daniel Borgis ◽  
Sohvi Luukkonen ◽  
Luc Belloni ◽  
Guillaume Jeanmairet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Accurate Prediction ◽  
Free Energies ◽  
Functional Theory ◽  
Molecular Density ◽  
Bridge Functional

scholarly journals Molecular density functional theory of water describing hydrophobicity at short and long length scales

2013 ◽  
Vol 139 (15) ◽  
pp. 154101 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Maximilien Levesque ◽  
Daniel Borgis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Length Scales ◽  
Molecular Density

Lattice-gas analog of density-functional theory: Application to ordering transitions

1993 ◽  
Vol 48 (4) ◽  
pp. 2521-2527 ◽  
Author(s):  
M. Nieswand ◽  
A. Majhofer ◽  
W. Dieterich
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lattice Gas ◽  
Functional Theory ◽  
Ordering Transitions ◽  
Theory Application

Multi-Electron Transfer of Ar+ Colliding with Ne Atoms Based on a Time-Dependent Density-Functional Theory

2021 ◽  
Vol 38 (6) ◽  
pp. 063101
Author(s):  
Shuai Qin ◽  
Cong-Zhang Gao ◽  
Wandong Yu ◽  
Yi-Zhi Qu
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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