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

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.

Local-orbital occupancy formulation of density functional theory: Application to Si, C, and graphene

2006 ◽  
Vol 73 (23) ◽  
Author(s):  
Y. J. Dappe ◽  
R. Oszwaldowski ◽  
P. Pou ◽  
J. Ortega ◽  
R. Pérez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Application ◽  
Orbital Occupancy
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