scholarly journals Surface Potential at the Air−Water Interface Computed Using Density Functional Theory

2009 ◽  
Vol 1 (2) ◽  
pp. 496-499 ◽  
Author(s):  
Kevin Leung
Keyword(s):  
Density Functional Theory ◽  
Surface Potential ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Air Water Interface

Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective

2014 ◽  
Vol 118 (28) ◽  
pp. 8364-8372 ◽  
Author(s):  
Marcel D. Baer ◽  
I-Feng W. Kuo ◽  
Douglas J. Tobias ◽  
Christopher J. Mundy
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Air Water Interface

Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

2015 ◽  
Vol 17 (31) ◽  
pp. 20382-20390 ◽  
Author(s):  
Sara Laporte ◽  
Fabio Finocchi ◽  
Lorenzo Paulatto ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Fields ◽  
Density Functional ◽  
Bulk Water ◽  
Ab Initio Molecular Dynamics ◽  
Oxide Surface ◽  
Water Interface ◽  
Functional Theory ◽  
Surface Electric Field ◽  
Strong Electric Fields

We report a density-functional theory (DFT)-based study of the interface of bulk water with a prototypical oxide surface, MgO(001), and focus our study on the often-overlooked surface electric field.

scholarly journals Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11554-11558 ◽  
Author(s):  
Jiabo Le ◽  
Qiyuan Fan ◽  
Laura Perez-Martinez ◽  
Angel Cuesta ◽  
Jun Cheng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Surface Water ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Theoretical Insight ◽  
Insight Into

Density functional theory based molecular dynamics simulations reveal that the specific adsorption of surface water causes a red-shift of the O–H stretching frequency at the Pt–water interface.

Influence of Hydrogen Bonding on the Structure of the (001) Corundum–Water Interface. Density Functional Theory Calculations and Monte Carlo Simulations

Langmuir ◽  
2014 ◽  
Vol 30 (10) ◽  
pp. 2722-2728 ◽  
Author(s):  
Jiří Janeček ◽  
Roland R. Netz ◽  
Mathias Flörsheimer ◽  
Reinhardt Klenze ◽  
Bernd Schimmelpfennig ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Interface ◽  
Functional Theory
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