Application of molecular dynamics simulations in molecular property prediction. 1. Density and heat of vaporization

Physics & Astronomy

• heat of vaporization 100%
• molecular properties 92%
• field theory (physics) 72%
• molecular dynamics 51%
• predictions 38%
• simulation 27%
• molecules 19%
• root-mean-square errors 15%
• organic compounds 14%
• exclusion 13%
• liquids 12%
• hydration 12%
• macromolecules 12%
• mesh 11%
• aqueous solutions 10%
• free energy 9%
• electrostatics 9%
• scaling 8%
• thermodynamics 8%
• energy 7%
• performance 5%
• temperature 3%

Engineering & Materials Science

• Vaporization 81%
• Molecular dynamics 80%
• Molecules 41%
• Biomolecules 40%
• Computer simulation 39%
• Hot Temperature 34%
• Organic compounds 19%
• Macromolecules 19%
• Liquids 19%
• Functional groups 18%
• Free energy 17%
• Hydration 15%
• Electrostatics 15%
• Mean square error 13%
• Thermodynamics 12%
• Experiments 10%
• Temperature 5%

Chemical Compounds

• Vaporization 72%
• Error 53%
• Heat 52%
• Molecular Dynamics 52%
• Force 48%
• Simulation 45%
• Application 22%
• Organic Molecule 21%
• Phase Property 15%
• Liquid 12%
• Energy 11%
• Drop 10%
• Macromolecule 10%
• Gibbs Free Energy 8%
• Thermodynamics 7%
• Pressure 6%
• Aqueous Solution 6%
• Molecule 4%