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Future chemicals should preserve the efficiency of their function while reducing hazards and waste. In this context, catalysis – a fundamental pillar of Green Chemistry – is still the most effective technique capable of meeting societal requirements while offering sustainability. To further push the boundaries of catalysis and respond to these challenges, a clear understanding of the molecular level interactions is essential. To succeed, we believe it is necessary to consider the transition metal catalyst as a molecular system encompassing a local and non‐local environment. The synergistic effects that are taking place between the ligand, the metal center, and their surrounding environments primarily determine the efficiency of the bond making and breaking processes. This Concept provides tools for identifying, implementing, and combining these effects to control catalysis directly at a molecular level. [ABSTRACT FROM AUTHOR]