Hydration Structure and Interfacial Properties of Water near a Hydrophobic Solute from a Fundamental Measure Density Functional Theory†

2007 ◽  
Vol 111 (43) ◽  
pp. 15823-15831 ◽  
Author(s):  
Adam Bymaster ◽  
Aleksandra Dominik ◽  
Walter G. Chapman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Interfacial Properties ◽  
Functional Theory ◽  
Hydration Structure ◽  
Hydrophobic Solute

scholarly journals Modeling micelle formation and interfacial properties with iSAFT classical density functional theory

2017 ◽  
Vol 146 (12) ◽  
pp. 124705 ◽  
Author(s):  
Le Wang ◽  
Amin Haghmoradi ◽  
Jinlu Liu ◽  
Shun Xi ◽  
George J. Hirasaki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Micelle Formation ◽  
Interfacial Properties ◽  
Functional Theory

The Spin-Orbit Interaction Controls Photoinduced Interfacial Electron Transfer in Fullerene-Perovskite Heterojunctions: C60 versus C70

2021 ◽  
Author(s):  
Jia-Jia Yang ◽  
Xiang-Yang Liu ◽  
Zi-Wen Li ◽  
Thomas Frauenheim ◽  
Chi-Yung Yam ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Interfacial Properties ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Interfacial Electron Transfer ◽  
Dft Methods ◽  
Functional Theory ◽  
Spin Orbit Interaction

Here, we used collinear and noncollinear density functional theory (DFT) methods to explore the interfacial properties of two heterojunctions between a fullerene (C60 and C70) and the MAPbI3(110) surface. Methodologically,...

scholarly journals Vapour–liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulation

2017 ◽  
Vol 19 (19) ◽  
pp. 12296-12309 ◽  
Author(s):  
Francisco José Martínez-Ruiz ◽  
Felipe J. Blas ◽  
A. Ignacio Moreno-Ventas Bravo ◽  
José Manuel Míguez ◽  
Luis G. MacDowell
Keyword(s):  
Density Functional Theory ◽  
Surface Tension ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Liquid Surface ◽  
Interfacial Properties ◽  
Functional Theory ◽  
Liquid Surface Tension ◽  
Square Well

Vapour–liquid surface tension for tangent (open symbols) and vibrating (filled symbols) square-well chains.

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