Berend Smit

Generalized Machine Learning Potentials for Predicting Low-Pressure Water Adsorption in Flexible Al-Based Metal–Organic Frameworks

Metal–organic frameworks (MOFs) are promising materials for adsorption and separation, but accurately predicting water adsorption remains a major challenge in molecular simulation. Classical force fields, such as UFF, often fail to capture the strong, directional hydrogen-bonding interactions between water and MOFs, wh...