In the field of catalysis, understanding the interaction between reactants and catalysts at the quantum level is essential. Traditional methods like Density Functional Theory (DFT) often struggle with accurately describing these interactions due to inherent approximations. DMC, on the other hand, can provide more precise energy landscapes and electronic structures. This level of accuracy is crucial for predicting reaction pathways, activation energies, and the stability of intermediates, all of which are key factors in catalyst performance.
