Quantum Magnifying Glass for Chemistry at the Nanoscale

Nanoscopic systems exhibit diverse molecular substructures by which they facilitate spe- cific functions. Theoretical models of them, which aim at describing, understanding, and predicting these capabilities, are difficult to build. Viable quantum-classical hybrid mod- els come with specific challenges regarding atomistic structure construction and quantum region selection. Moreover, if their dynamics are mapped onto a state-to-state mecha- nism such as a chemical reaction network, its exhaustive exploration will be impossible due to the combinatorial explosion of the reaction space. Here, we introduce a quantum magnifying glass that allows one to interactively manipulate nanoscale structures at the quantum level. The quantum magnifying glass seamlessly combines autonomous model parametrization, ultra-fast quantum mechanical calculations, and automated reaction ex- ploration. It represents a unique approach to investigate complex reaction sequences in a physically consistent manner with unprecedented effortlessness in real time. We demon- strate these features for reactions in bio-macromolecules and metal-organic frameworks, diverse systems that highlight general applicability.