The electric double layer at a rutile TiO2 water interface using density functional theory based molecular dynamics simulation

Engineering & Materials Science

• Density functional theory 100%
• Molecular dynamics 75%
• Capacitance 57%
• Protons 53%
• Protonation 40%
• Conduction bands 37%
• Computer simulation 36%
• Water 36%
• Radiation counters 34%
• Electrodes 34%
• Surface charge 31%
• Positive ions 27%
• Free energy 26%
• Electrostatics 23%
• Electrons 22%
• Molecules 21%
• Oxygen 18%
• Hydrogen 17%
• Metals 14%

Chemical Compounds

• Electric Double Layer 86%
• Rutile 65%
• Sphere 56%
• Molecular Dynamics 49%
• Proton 43%
• Simulation 42%
• Density Functional Theory 41%
• Conduction Band 36%
• Electrostatic Potential 35%
• Behavior as Electrode 33%
• Coordination Sphere 33%
• Counterion 30%
• Gibbs Free Energy 25%
• Metal Ion 21%
• Electron Particle 18%
• Hydrogen 16%
• Dioxygen 16%
• Energy 15%
• Molecule 11%
• Surface 10%

Physics & Astronomy

• rutile 70%
• capacitance 53%
• density functional theory 51%
• molecular dynamics 48%
• water 38%
• protons 29%
• electrodes 27%
• simulation 25%
• insertion 21%
• solid phases 20%
• counters 19%
• conduction bands 19%
• cations 18%
• free energy 18%
• electrostatics 16%
• hydrogen 13%
• oxygen 13%
• estimates 13%
• profiles 12%
• molecules 11%
• metals 11%
• ions 10%
• electrons 9%
• energy 6%