DFT modeling of NiBiD nanoribbons predicts AA and AB stackings with electronic couplings above the delocalization threshold in low-energy structures.
Charge transport in organic semiconductors
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A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.
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Model structures and electron transfer properties of conductive nickel-organic nanoribbons in cable bacteria
DFT modeling of NiBiD nanoribbons predicts AA and AB stackings with electronic couplings above the delocalization threshold in low-energy structures.
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An ab initio approach to energy alignment and charge-state prediction of adsorbates on ultrathin insulators
A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.