A QM/MM direct dynamics trajectory investigation of trimethylene decomposition in an argon bath

Engineering & Materials Science

• Argon 100%
• Cyclization 77%
• Potential energy functions 71%
• Electronic structure 65%
• Decomposition 63%
• Trajectories 61%
• Propylene 51%
• Fluids 28%

Physics & Astronomy

• trajectories 69%
• argon 68%
• decomposition 67%
• intermolecular forces 58%
• potential energy 37%
• electronic structure 33%
• products 28%
• simulation 16%

Chemistry

• Decomposition 56%
• Intermolecular Force 38%
• Propene 36%
• Cyclization Reaction 33%
• Electronic State 32%
• Force 30%
• Simulation 27%
• Environment 25%