Sensitivity analysis of cluster models for calculating adsorption energies for organic molecules on mineral surfaces

Kemiske forbindelser

• Cluster Model 100%
• Adsorption Energy 84%
• Organic Molecule 75%
• Mineral 65%
• Molecular Cluster 35%
• Surface 25%
• Error 20%
• Vacuum 14%
• Adsorption 13%
• Acetate 12%
• Ethanol 11%
• Molecule 9%
• Hydroxyl 7%
• Ion 7%
• Acetic Acid 6%
• Density Functional Theory 5%
• Aqueous Solution 4%
• Solvent 4%

Teknik og materialevidenskab

• Minerals 82%
• Molecules 79%
• Adsorption 79%
• Sensitivity analysis 71%
• Atoms 28%
• Magnesite 21%
• Ethanol 20%
• Ions 12%
• Vacuum 11%
• Adsorbates 10%
• Density functional theory 10%
• Acetic acid 8%
• Random errors 8%
• Interfacial energy 8%
• Geometry 8%
• Freezing 7%
• Water 7%
• Set theory 4%

Fysik og astronomi

• sensitivity analysis 97%
• minerals 80%
• adsorption 62%
• molecules 43%
• energy 23%
• ethyl alcohol 20%
• acetates 14%
• atoms 13%
• acetic acid 8%
• optimization 8%
• random errors 8%
• vacuum 8%
• water 7%
• geometry 7%
• freezing 6%
• surface energy 6%
• functionals 6%
• ions 6%
• aqueous solutions 6%
• density functional theory 5%