Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory

Keyphrases

• Generalized Gradient Approximation 100%
• First-principles Molecular Dynamics Simulations 100%
• Dispersion-corrected Density Functional Theory (DFT-D) 100%
• Liquid-vapor Interface 100%
• First-principles 50%
• Structure Dynamics 50%
• Electronic Properties 50%
• Density Functional Theory 50%
• First-principles Method 50%
• Air-water Interface 50%
• Force Field 50%
• Bulk Water 50%
• Exchange-correlation Functionals 50%
• Electronic Structure Calculations 50%
• Thermodynamic Properties 50%
• Interfacial Water 50%
• Exchange Energy 50%
• Interfacial System 50%
• Dispersion Interaction 50%
• Structural Dynamic Property 50%
• Empirical Force Field 50%
• Dispersion Correction 50%
• Empirical Dispersion Corrections 50%
• Structural Thermodynamics 50%

Physics

• Liquid Interface 100%
• First Principle 100%
• Density Functional Theory 100%
• Molecular Dynamics 50%
• Generalized Gradient Approximation 50%
• Field Theory (Physics) 50%
• Water Interface 25%
• Structural Dynamics 25%
• Exchange Correlation Energy 25%
• Dynamic Property 25%

Material Science

• Density 100%
• Liquid Interface 100%
• Water Vapor 100%
• First Principle Simulation 50%
• Electronic Property 50%
• Electronic Structure Calculation 50%
• Structural Dynamics 50%