The Gated Quantum Resonator: A Bayesian Circuit–Hamiltonian Framework for Catalysis, Enzymology, and Materials Science

Molecular dynamics (MD) and QM/MM have transformed molecular simulation, but long- timescale catalysis, vibronic coupling, and tunneling-linked kinetic isotope effects (KIEs) remain challenging and costly.[1] We present the Gated Quantum Resonator (GQR): a chemistry-forward, Bayesian, circuit–Hamiltonian framework in which reactive coordinates are modeled as coupled vibronic–electronic resonators with gateable couplings. Linearization maps directly to RLC networks compatible with SPICE-class solvers,[2, 3] and a Bayesian gate update integrates spectroscopic or mechanistic evidence into effective couplings.[4–9] GQR complements (rather than replaces) MD/QM by rapidly exploring parameter space and reproducing tunneling anomalies and vibronic signatures that connect to 2D-IR and ET observables.[10–16] We outline extensions to enzymology, electrocatalysis, and plasma catalysis as non-equilibrium, gate-driven regimes.[17–20] Full derivations, example netlists, and code are provided in the Supporting Information (SI).