computational demand

What Are the Main Computational Methods Used?

There are several computational methods commonly used in catalysis research:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and materials.
Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules over time.
Monte Carlo Simulations: Uses random sampling to study the statistical behavior of systems.
Kinetic Monte Carlo (kMC): Focuses on the dynamics of chemical reactions on surfaces.

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