What are the Future Directions in QM Simulations for Catalysis?
The future of QM simulations in catalysis looks promising, with several exciting directions:
Machine Learning (ML) Integration: Combining QM simulations with machine learning techniques can enhance the prediction of catalytic properties and accelerate the discovery of new catalysts. Multi-scale Modeling: Integrating QM simulations with larger-scale models (e.g., molecular dynamics or continuum models) can provide a more holistic view of catalytic processes. High-Performance Computing (HPC): Advances in HPC will enable more complex and accurate simulations, making it feasible to study larger catalytic systems and more intricate reaction mechanisms.
