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Descriptor‐Guided Computational Screening of Non‐Fullerene Acceptor Cores for Organic Solar Cells

Descriptor‐Guided Computational Screening of Non‐Fullerene Acceptor Cores for Organic Solar Cells

We screen over 4000 non-fullerene acceptors using their ionization energy, electron affinity, quadrupole, and dipole moments to select the top-ten candidates for a given donor polymer. The workflow recovers known high-performance motifs and reveals h

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