Insight into group 4 metallocenium-mediated olefin polymerization reaction coordinates using a metadynamics approach

Engineering & Materials Science

• Catalysis 34%
• Computer simulation 14%
• Conformations 32%
• Covalent bonds 42%
• Density functional theory 38%
• Ethylene 81%
• Free energy 31%
• Homopolymerization 38%
• Molecular dynamics 58%
• Olefins 93%
• Polymerization 87%
• Transition metals 38%

Physics & Astronomy

• alkenes 100%
• catalysis 22%
• characterization 10%
• configurations 10%
• covalent bonds 24%
• density functional theory 15%
• ethylene 56%
• formalism 14%
• free energy 15%
• insertion 76%
• methylene 24%
• methylidyne 19%
• molecular dynamics 28%
• polymerization 73%
• products 12%
• simulation 7%
• transition metals 16%

Chemical Compounds

• Alkene 55%
• Application 8%
• Catalysis 16%
• Covalent Bond 26%
• Density Functional Theory 16%
• Methylene Group 27%
• Molecular Dynamics 38%
• Polymerization Reaction 46%
• Simulation 16%
• Surface Free Energy 30%