What are the Latest Trends in Quantum Chemical Calculations for Catalysis?
Recent advancements include: - Machine Learning: Integrating machine learning with quantum chemical calculations to predict catalytic properties and optimize catalysts more efficiently. - Multiscale Modeling: Combining quantum chemical calculations with molecular dynamics and continuum methods to study catalytic processes across different length and time scales. - High-Throughput Screening: Using automated quantum chemical calculations to screen large libraries of potential catalysts for desired properties.
