Oxalic Acid Adsorption on Rutile: Molecular Dynamics and ab Initio Calculations

Physics & Astronomy

• adsorption 47%
• approximation 5%
• charge distribution 10%
• chelates 14%
• continuums 7%
• electronics 5%
• energy 6%
• free energy 8%
• hydrogen 19%
• interactions 4%
• ion charge 13%
• ions 24%
• molecular dynamics 44%
• oxalates 42%
• oxalic acid 91%
• parameterization 11%
• predictions 5%
• rutile 65%
• simulation 3%
• water 11%

Engineering & Materials Science

• Adsorption 60%
• Charge density 14%
• Charge distribution 15%
• Complexation 17%
• Energy barriers 15%
• Free energy 12%
• Hydrogen 24%
• Ions 57%
• Molecular dynamics 70%
• Oxalic acid 100%
• Parameterization 11%
• Surface charge 14%
• Water 11%

Chemistry

• Ab Initio Calculation 53%
• Adsorption 30%
• Charge Density 9%
• Complexation 7%
• Energy 4%
• Energy Barrier 9%
• Gibbs Free Energy 7%
• Hydrogen 15%
• Hydroxyl 8%
• Ion 20%
• Molecular Dynamics 45%
• Oxalate 30%
• Oxalic Acid 64%
• pH Value 4%
• Rutile 61%
• Simulation 6%
• Surface 19%