Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning

Summary Computational chemistry has emerged as a powerful tool to gain insight on the molecular details of complex catalytic mechanisms—to uncover novel catalysis concepts or assist in the rational design of catalytic reactivities. Here, we summarize the state-of-the art computational approaches for the study of homogeneous catalysis from quantum chemistry to statistical and machine learning analyses, discussing challenges, recent advances, and up-and-coming approaches in the field.