Integrated Study on Methane Activation: Exploring Main Group Frustrated Lewis Pairs through Density Functional Theory, Machine Learning, and Machine-Learned Force Fields

Frustrated Lewis Pairs (FLP) are an important advance in metal-free catalysis due to their ability to activate a variety of small molecules. Many studies have focused on a very limited sample of Lewis acids and bases. Herein, we disclose an automated exploration algorithm using density functional methods, artificial neural networks (ANNs), and a molecule builder that incentivizes the exploration of favorable FLP space for the activation of methane