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Abstract
The Gated Quantum Resonator (GQR) framework models reactive coordinates as
coupled vibronic–electronic resonators controlled by a finite gate alphabet. Applied
to the Photosystem II oxygen-evolving complex (OEC), GQR maps verified XFEL
geometries onto a graph Hamiltonian with gate-conditioned couplings. We demonstrate: (i) species-selective resonance combs that separate electron and proton flux
topologies; (ii) hydration-mediated shield softening that sustains coherence; and (iii)
a geometry-to-graph workflow producing interpretable tunnelling movies. Catalysis
emerges as a managed decoherence between a fast (3–5 fs) electronic band and a
slower (20–30 fs) water vibronic band. The framework reinterprets the anomalous
S2-like coherence of the 8F4C S3 structure [1] as a dehydration-induced artifact.
GQR delivers order-of-magnitude computational savings relative to MD/QM while
offering a mechanistic bridge between structure and quantum dynamics.
This study extends the author’s Gated Quantum Resonator (GQR) program
(I–VII, ChemRxiv 2025), advancing its unified framework for coherence, tunnelling,
and catalysis through a full application to Photosystem II OEC dynamics.
Significance
The Gated Quantum Resonator (GQR) replaces heavy MD/QM sampling with a
gate-driven, geometry-faithful framework for coherent charge and proton transport.
Applied to the PSII OEC, it transforms verified atomic coordinates into a controllable graph Hamiltonian, generating tunnelling movies that preserve the physical
levers—distance decay, spin selectivity, hydration, and shielding—without exascale
computation. Catalysis appears as a coherence–decoherence transition linking the
well-characterized Kok states [2–4]. The framework’s economy (103–106
-fold savings) accelerates catalyst design for green hydrogen and points toward PSII-inspired
materials for quantum devices.
Supplementary materials
Title
GQR8 FIGURES
Description
FIGURES 1-8 AND TABLES 2-3
illustrate how hydration, gating, and resonance govern quantum dynamics in the PSII oxygen-evolving complex (OEC) under the GQR framework. Figure 1 shows hydrated versus dehydrated C-state projections shifting toward higher symmetry and coherence. Figure 2 quantifies Shield-metric and rate enhancements with hydration. Figure 3 resolves distinct electron- and proton-resonance combs (Δr ≈ 0.35 Å). Figures 4–6 display time-dependent population transfer/COHERENT beating across Mn–O–W corridors in 16-site TDSE simulations. Figures 7–8 present representative Kok-cycle traces (S₁–S₃), emphasizing the anomalous 8F4C S₃ sample that retains S₂-like coherence—interpreted as dehydration trapping. Together the panels visualize managed decoherence as catalysis. Table 2 maps the 3–5 fs (electronic) and 20–30 fs (vibronic) bands to known H–O–H modes, Table 3 summarizes Kok-state amplitudes and temporal regularities. Hydration emerges as principal gate controlling transition from coherent S₂ to decoherent yet stable S₃, validating GQR mechanism “formation by coherence, completion by decoherence.”
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Title
FIGURE 9
Description
SCHEMATIC OVERVIEW OF THE GQR8 DISCOVERIES AND APPLIANCES WRT KOK STATE DYNAMICS
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Title
Supplementary Information for GQR–VIII: Coherent Gating and Multi-Particle Tunnelling in the PSII OEC
Description
Scope. This figure-free SI provides a tutorial lineage of the GQR equations, a
geometry→graph mapping summary, the “synthetic comb” shortcut versus full TDSE,
conservative energy/carbon estimates, green-hydrogen relevance, and notes on quantum-
computing prospects. All code and render pipelines are linked in the final section
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Title
MOVIE A
Description
ROTATING SNAPSHOT 3D. PSII OEC Mn4CaO5.4H20 geometry after 160fs of 1.8V potential as applied to a Mn residue and the Time Derived Schrodinger Equation applied to the GQR qm MECHANISM, demonstrating the 'popping' outcome especially on the 2 catalytic substrate water molecules (hydrogens not shown). Spin. 3 sec Gif.
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MOVIE B
Description
just a non poppin spin i dunno u might appreciate.
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MOVIE C
Description
the first geometric spin vid i got still one of the best i got around to. early data was not including hydrogens. this yielded the 8 panel image in GQR8 manuscript.
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