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Free, publicly-accessible full text available March 15, 2025
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Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on electron transfer between two molecules. By implementing precise and coherent control among the quantum states of trapped atomic ions, we can induce quantum dynamics that mimic the electron-transfer dynamics in molecules. We use three-level systems (qutrits), rather than traditional two-level systems (qubits), to enhance the simulation efficiency and realize high-fidelity simulations of electron-transfer dynamics. We treat the quantum interference between the electron coupling pathways from a donor with two degenerate excited states to an acceptor and analyze the transfer efficiency. We also examine the potential error sources that enter the quantum simulations. The trapped-ion systems have favorable scalings with system size compared to those of classical computers, promising access to richer electron-transfer simulations.more » « less
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A critical spintronics challenge is to develop molecular wires that render efficiently spin-polarized currents. Interplanar torsional twisting, driven by chiral binucleating ligands in highly conjugated molecular wires, gives rise to large near-infrared rotational strengths. The large scalar product of the electric and magnetic dipole transition moments ( μ → i j ⋅ m → i j ), which are evident in the low-energy absorptive manifolds of these wires, makes possible enhanced chirality-induced spin selectivity–derived spin polarization. Magnetic-conductive atomic force microscopy experiments and spin-Hall devices demonstrate that these designs point the way to achieve high spin selectivity and large-magnitude spin currents in chiral materials.more » « less
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null (Ed.)Photoinduced electron transfer (ET) between electron donor (dimethylaniline) and acceptor (N-isopropyl-1,8-napthalimide) covalently linked by ethyne bridge is investigated by a mid-IR transient absorption spectroscopy and TD-DFT computations. We found that electronic and vibrational properties of the complex, including ET rate, depends strongly on the D-A torsion angle.more » « less