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How Can NWChem Be Used in Catalysis Research?

NWChem provides a variety of methods and functionalities that are particularly useful in studying catalytic systems. These include:
Density Functional Theory (DFT): For studying the electronic structure of catalytic materials.
Molecular Dynamics: To simulate the behavior of molecules over time under various conditions.
Transition State Search: To identify and study the intermediate states in catalytic reactions.
Periodic Boundary Conditions: Useful for modeling solid catalysts and surfaces.

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