Hydroxide ions at the water/anatase TiO₂(101) interface: Structure and electronic states from first principles molecular dynamics

Engineering & Materials Science

• Electronic states 100%
• Titanium dioxide 81%
• Molecular dynamics 70%
• Ions 57%
• Water 34%
• Valence bands 28%
• Electron energy levels 18%
• Photooxidation 13%
• Electronic properties 12%
• Light absorption 11%
• Electronic structure 11%
• Ultraviolet radiation 10%
• Atoms 8%
• Molecules 7%
• Hot Temperature 7%
• Trajectories 5%
• Liquids 5%
• Computer simulation 4%

Physics & Astronomy

• hydroxides 71%
• anatase 67%
• molecular dynamics 45%
• water 35%
• electronics 32%
• ions 29%
• energy levels 12%
• configurations 12%
• valence 11%
• photooxidation 10%
• titanium oxides 8%
• surface reactions 8%
• electromagnetic absorption 8%
• slabs 6%
• trajectories 6%
• electronic structure 5%
• molecules 4%
• liquids 4%
• atoms 3%
• simulation 2%

Chemical Compounds

• Titanium Dioxide 51%
• Hydroxide 50%
• Molecular Dynamics 46%
• Electronic State 46%
• Valence Band 27%
• Ion 24%
• Slab Like Crystal 14%
• Density of State 13%
• Photooxidation 13%
• Surface 11%
• Energy 11%
• Electronic Property 10%
• Simulation 7%
• Hydrogen Bond 7%
• Time 4%
• Molecule 4%