Derivation of force field parameters for SnO₂-H₂O surface systems from plane-wave density functional theory calculations

Physics & Astronomy

• field theory (physics) 68%
• derivation 55%
• plane waves 55%
• density functional theory 51%
• interatomic forces 18%
• molecular clusters 17%
• surface reactions 13%
• crystal structure 10%
• elastic properties 10%
• predictions 7%
• molecules 7%
• atoms 6%

Engineering & Materials Science

• Density functional theory 100%
• Discrete Fourier transforms 48%
• Elastic constants 30%
• Monolayers 29%
• Crystal structure 28%
• Atoms 23%
• Molecules 21%

Chemical Compounds

• Plane Wave 88%
• Force 45%
• Density Functional Theory 41%
• Surface 21%
• Elasticity Constant 18%
• Monolayer 10%
• Molecular Cluster 8%
• Molecule 4%