What are the key areas of research in Molecular Informatics related to Catalysis?
The CMI focuses on several key areas of research that are crucial to the field of catalysis:
Computational Catalysis: Using quantum chemistry and molecular dynamics simulations to study catalytic mechanisms and predict the performance of new catalysts. Data Mining and Machine Learning: Applying advanced data analytics and machine learning algorithms to extract patterns and insights from large datasets of catalytic reactions. Materials Informatics: Integrating informatics approaches to design and discover new catalytic materials with desired properties. Reaction Network Analysis: Mapping and analyzing complex reaction networks to understand the interdependencies and optimize the overall catalytic process.
