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

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 andmachine learning analyses, discussing challenges, recent advances, and up-and-coming approaches in the field.