What Are the Key Techniques Used in Predictive Analysis?
The key techniques in predictive analysis for catalysis include:
- Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of atoms, molecules, and solids. - Molecular Dynamics (MD) Simulations: Used to study the physical movements of atoms and molecules. - Machine Learning Algorithms: Including regression analysis, neural networks, and decision trees. - High-Throughput Screening: Automated testing of a large number of catalyst candidates under various conditions.
