Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale

Keyphrases

• Atomistic Simulation 100%
• Force Field 100%
• Hybrid Materials 100%
• Micrometer Scale 100%
• Nonbonded 100%
• Organic Hybrid 100%
• Oxide Hydroxide 100%
• Mixed Oxides 66%
• CHARMM 66%
• Force Field Model 66%
• Silica 33%
• Nanomaterials 33%
• Chemical Reaction 33%
• Organic Compounds 33%
• Metal Oxide 33%
• Model Building 33%
• Periodic Table 33%
• Iron Oxide 33%
• Modeller 33%
• Order of Magnitude 33%
• Energy Barrier 33%
• Lattice Parameter 33%
• Water Molecule 33%
• Lennard-Jones Potential 33%
• Coulomb Interaction 33%
• Bulk Modulus 33%
• Chromium Oxide 33%
• DFT Calculations 33%
• CCSD(T) 33%
• PH-sensitive 33%
• Aluminum Oxide 33%
• Binding Energy 33%
• Surface Energy 33%
• MgCaO 33%
• Oxide Surfaces 33%
• Bond Stretching 33%
• Van Der Waals Interaction 33%
• Bulk Oxides 33%
• T Level 33%
• Amber 33%
• Atomic Charges 33%
• Bio-based Composites 33%
• Oxide Barrier 33%
• Organic Molecules 33%
• Organic Polymer 33%
• Chemical Bonding 33%
• Alloy Catalyst 33%
• Atomistic Model 33%
• Hydroxide Ion 33%
• Ion Migration 33%
• Anion Binding 33%
• Surface Model 33%
• ReaxFF 33%
• Inorganic Compounds 33%
• Electrolyte Interface 33%
• Metal Hydroxide 33%
• Mixed Energy 33%
• Organic Macromolecules 33%
• Force Field Parameters 33%
• Automated Model Building 33%
• Magnesium Hydroxide 33%
• OPLS-AA 33%
• Cement-based Materials 33%
• Oxide Glasses 33%
• Nickel Hydroxide 33%
• Quantitative Representation 33%
• Migration Energy 33%
• Solid Electrolyte Interface 33%
• CLAYFF 33%
• Silica Phase 33%
• Force Surface 33%

Material Science

• Hybrid Material 100%
• Oxide Compound 100%
• Silicon Dioxide 33%
• Metal Oxide 33%
• Elastic Moduli 33%
• Lattice Constant 33%
• Aluminum Oxide 33%
• Surface Energy 33%
• Magnesium Oxide 33%
• Oxide Surface 33%
• Chemical Bonding 33%
• Nanostructured Material 33%
• Ceramic Material 33%
• Composite Material 33%
• Surface (Surface Science) 33%
• Oxide Glass 33%
• Solid Electrolyte 33%