Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Keyphrases

• Molecular Dynamics Calculations 100%
• Reflectance Data 100%
• First-principles Molecular Dynamics 100%
• Oxide-water Interface 100%
• Aluminum Oxide 66%
• Reflectivity 66%
• Density Functional 66%
• Atomic Structure 33%
• Oxides 33%
• Electrochemical Process 33%
• Experimental Validation 33%
• Semilocal 33%
• Metal Oxide 33%
• Oxide Electronics 33%
• Aqueous Interfaces 33%
• Sunlight 33%
• Water Interface 33%
• Cell Size 33%
• Technical Requirements 33%
• Interfacial Region 33%
• Solid-water Interface 33%
• First-principles Method 33%
• Interfacial Interaction 33%
• First-principles Electronic Structure Calculation 33%
• Electronic Energy Levels 33%
• Liquid Water 33%
• First-principles Molecular Dynamics Simulations 33%
• Ab Initio Simulations 33%
• Photocatalytic Process 33%
• Electron Density Distribution 33%
• Van Der Waals Functional 33%
• Quantitative Verification 33%
• Photoelectrochemical Water Splitting 33%
• Validation Protocol 33%
• Simple Oxides 33%
• Electrochemical CO2 Reduction 33%
• Thermodynamic Ensembles 33%

Material Science

• Reflectivity 100%
• Oxide Compound 100%
• Density 50%
• Aluminum Oxide 50%
• Carrier Concentration 25%
• Metal Oxide 25%
• Electronic Structure Calculation 25%
• Atomic Structure 25%
• First Principle Simulation 25%
• Ab Initio Simulation 25%
• Photoelectrochemical Water Splitting 25%
• Carbon Dioxide 25%
• Liquid Water 25%
• Solid Water 25%

Physics

• Molecular Dynamics 100%
• Water Interface 100%
• First Principle 100%
• Reflectance 100%
• Atomic Structure 20%
• Water Splitting 20%
• Electron Density 20%
• Density Distribution 20%
• Carbon Dioxide 20%