DFT-GGA and DFT+ U simulations of thin water layers on reduced TiO ₂ anatase

Engineering & Materials Science

• Titanium dioxide 100%
• Discrete Fourier transforms 83%
• Water 41%
• Molecular dynamics 21%
• Defects 19%
• Titanium oxides 14%
• Monolayers 12%
• Computer simulation 10%
• Molecules 9%
• Adsorption 9%

Physics & Astronomy

• anatase 82%
• water 43%
• simulation 29%
• reactivity 28%
• interstitials 16%
• defects 15%
• molecular dynamics 13%
• titanium oxides 9%
• dissociation 7%
• adsorption 7%
• molecules 5%

Chemical Compounds

• Titanium Dioxide 63%
• Simulation 48%
• Crystal Displacement 33%
• Surface 24%
• Molecular Dynamics 14%
• Titanium Oxide 10%
• Monolayer 7%
• Dissociation 6%
• Adsorption 4%
• Molecule 3%