What are the Key Factors Contributing to Computational Complexity?
Several factors contribute to computational complexity in catalysis:
Molecular Size: Larger molecules require more computational resources to simulate accurately. Reaction Mechanisms: Complex reaction mechanisms involving multiple steps and intermediates increase the computational burden. Intermolecular Interactions: Accurately modeling interactions such as van der Waals forces, hydrogen bonding, and covalent bonds adds to the complexity. Electronic Structure: Detailed calculations of electronic structures, which are often needed for transition states and intermediate species, are computationally intensive. Environmental Effects: Factors such as temperature, pressure, and solvent effects can complicate simulations.
