Why Quantum Mechanics Matters?
Classical mechanics explains the motion of large objects with precise, predictable laws, but it cannot capture phenomena at the atomic scale, such as the size of atoms or the behavior of electrons. For that, we turn to quantum mechanics—and with the power of computational chemistry, we can simulate these quantum effects to understand materials at the molecular level, design efficient catalysts, and develop innovative solutions.
Why Computational Chemistry?
Benefits:
- Models atomic and molecular structures, electron distributions, and chemical bonding.
- Predicts reaction mechanisms and energy profiles, reducing experimental trial-and-error.
- Investigates molecular systems and quantum effects that are challenging to observe in the lab.
Research
1. Catalysts & Simulation
We studied how catalysts influence chemical reactions and used simulations to model these processes at the molecular level. This helped us identify the most efficient pathways for breaking down plastics and optimizing reactions for sustainability.
2. Reaction energy
We measured the energy changes in chemical reactions and used simulations to study how catalysts lower energy barriers. This allowed us to identify the most efficient pathways for breaking down plastics and design more sustainable upcycling methods.
3. Outcome
Disintegration measures how a substance breaks down into smaller components. Using simulations, we studied how plastics disintegrate, analyzed factors that accelerate the process, and identified the most efficient pathways to promote faster and more sustainable breakdown.
Compchem 