material selection:

How Do Computational Methods Aid Material Selection?

Computational methods, such as density functional theory (DFT), play an increasingly important role in material selection. They help in:
1. Predicting Activity: Screening materials for catalytic performance.
2. Understanding Mechanisms: Elucidating reaction pathways and active sites.
3. Designing New Materials: Identifying promising candidates before experimental testing.

Frequently asked queries:

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