(GQR1) The Gated Quantum Resonator: A Bayesian Circuit–Hamiltonian Framework for Catalysis, Enzymology, Materials Science and UPE.
Abstract
Molecular dynamics (MD) and hybrid quantum–classical (QM/MM) methods provide powerful tools for simulating chemical and biological systems, yet their application to long-timescale, strongly coupled processes remains limited by non-integrability,chaotic sensitivity, and extreme time-scale separation. These limitations motivate complementary formalisms that emphasize structure, constraint, and evidence integration over brute-force trajectory resolution.Here we introduce the Gated Quantum Resonator (GQR) framework, a Bayesian circuit–Hamiltonian formalism in which reactive coordinates are modeled as coupled vibronic–electronic resonators with gateable interactions. Linearization around operating points maps the effective Hamiltonian onto electrical network analogues, enabling transparent parameterization and rapid Bayesian updating from spectroscopicand mechanistic evidence.The framework provides a unified language for describing non-Arrhenius kinetics, coherence-assisted tunnelling, and mode-selective transport in open quantum systems.Without resolving full many-body trajectories, GQR identifies protected dynamical subspaces in which coherent evolution can persist under environmental coupling. This formulation is applicable across enzymatic catalysis, heterogeneous and electrocatalytic systems, and radiative phenomena, offering a tractable complement to conventionalsimulation approaches for hypothesis generation and mechanistic discrimination
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Strong Light-Matter Interactions
Photochemistry and Electron Transfer Studies
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 21 July 2026
- Document type
- Preprint