Can small polyaromatics describe their larger counterparts for local reactions? A computational study on the H-abstraction reaction by an H-atom from polyaromatics

Keyphrases

• Activation Energy 50%
• Approximate Method 50%
• Bell 25%
• Bond Breaking 25%
• Bond Relaxation 25%
• Breaking Energy 25%
• Cluster Functional 25%
• Combustion 25%
• Combustion Process 25%
• Computational Study 100%
• Correlation Correction 25%
• Coupled Cluster 50%
• Density Functional Calculations 25%
• Density Functional Theory 50%
• Energy Contribution 25%
• Equilibrium Geometry 25%
• Exploration Method 25%
• Gas-phase Reactions 25%
• GFN2-xTB 50%
• H Atoms 100%
• H-abstraction Reaction 100%
• Heterogeneous Combustion 25%
• Hydrogen Abstraction 25%
• Initial Key 25%
• Large Systems 25%
• Local Reaction 100%
• Molecular Model 25%
• Multi-method 25%
• Multiscale Modeling Approach 25%
• Order of Accuracy 25%
• Polanyi 25%
• Polyaromatics 100%
• Polycyclic Aromatic Hydrocarbons 25%
• Post-Hartree-Fock 25%
• Predictivity 25%
• Pure Gas 25%
• Reaction Energy 50%
• Reaction Equilibrium 25%
• Reactive Force Field 25%
• Reactive Systems 25%
• ReaxFF 100%
• Relaxation Energy 25%
• Semi-empirical Tight-binding 25%
• Small Animal Model 25%
• Small Molecular 25%
• Transferability 50%
• Vibrational Contributions 25%

Chemistry

• Combustion 33%
• Cope Reaction 33%
• Coupled Cluster 66%
• Density Functional Theory 100%
• Gas Phase Reaction 33%
• Hydrogen 33%
• Molecular Modeling 33%
• Polycyclic Aromatic Hydrocarbons 33%
• Purity 33%
• Reaction Activation Energy 33%
• Relaxation 33%
• Vibrational Energy 33%