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A comprehensive description of molecular electron transfer reactions isessential for our understanding of fundamental phenomena in bio-energetics andmolecular electronics. Experimental studies of molecular systems incondensed-phase environments, however, face difficulties to independentlycontrol the parameters that govern the transfer mechanism with high precision.We show that trapped-ion experiments instead allow to reproduce andcontinuously connect vastly different regimes of molecular charge transferthrough precise tuning of, e.g., phonon temperature, electron-phononinteractions, and electronic couplings. Such a setting allows not only toreproduce widely-used transport models, such as Marcus theory. It also providesaccess to transfer regimes that are unattainable for molecular experiments,while controlling and measuring the relevant observables on the level ofindividual quanta. Our numerical simulations predict an unconventional quantumtransfer regime, featuring a transition from quantum adiabatic- toresonance-assisted transfer as a function of the donor-acceptor energy gap,that can be reached by increasing the electronic coupling at low temperatures.Trapped ion-based quantum simulations thus promise to enhance our microscopicunderstanding of molecular electron transfer processes, and may help to revealefficient design principles for synthetic devices.

Continuously parametrized quantum simulation of molecular electron transfer reactions