Understanding the mechanisms and dynamics of chemical reactions addresses the most fundamental question of why and how chemical reactions happen. We are interested in the computational studies of the processes that happen during a chemical reaction. The computer simulations provide an atomistic and microscopic level of understanding of chemical reactions. Different approaches, namely, classical, quantum, semi-classical, and statistical theories have been used to study the various systems depending on the nature of the system and the properties of interest. Although accurate dynamics is described by quantum mechanics, it is extremely difficult to apply it for systems with many atoms. For many chemical systems classical mechanics gives an accurate description of the dynamics. We use classical trajectories simulations as a tool to study the dynamics of chemical reactions. The simulation results are compared with experiments.
• Mechanisms and Dynamics
- Substitution reactions: SN2, SNAr, Halophilic reactions
- Second-order saddle dynamics: Denitrogenation, Isomerization
- Unimolecular reactions: Thermal and photochemical reactions, Reactions under mechanical stress
• Energy Transfer Processes
- Intramolecular vibrational energy redistribution (IVR)
- Gas-surface scattering
• Machine learning in chemical dynamics
- Representation of potential energy surface
- Analysis of reaction pathways
