The Gated Quantum Resonator: A Chemistry-Forward, Bayesian, Circuit–Hamiltonian Framework Complementing MD

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. We present the Gated Quantum Resonator (GQR): a chemistry-forward framework in which reactive coordinates are treated as coupled vibronic–electronic resonators with gateable couplings.1 Linearization maps directly to RLC-like networks compatible with standard circuit solvers; a Bayesian-style gate update integrates spectroscopic or mechanistic evidence into effective couplings. GQR is designed to complement MD/QM by rapidly exploring parameter space and reproducing tunneling anomalies and vibronic signatures that connect to 2D-IR and related observables. We outline extensions to electrocatalysis and non-thermal plasma catalysis as non-equilibrium, gate-driven regimes. Full derivations, example netlists, and code are provided in the Supporting Information (SI).