What Are the Challenges in Computational Modelling?
Despite its advantages, computational modelling in catalysis faces several challenges. One major issue is the trade-off between accuracy and computational cost. High-accuracy methods, such as coupled-cluster calculations, are computationally expensive and often impractical for large systems. Another challenge is the accurate modelling of solvent effects and complex reaction environments, which require sophisticated models and significant computational resources. Additionally, there are limitations in the accuracy of current force fields and the need for better algorithms to handle long time-scale dynamics.
