Tuned LC-ωPBE TDDFT screening of 27 heteroatom-doped D-π-A dyes identifies boron-rich motifs as narrowing the HOMO-LUMO gap and red-shifting charge-transfer excitations for improved DSSC light harvesting.
Assessing the tamm-dancoff approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range co r- rected double-hybrid density functionals
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Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Tuned LC-ωPBE TDDFT screening of 27 heteroatom-doped D-π-A dyes identifies boron-rich motifs as narrowing the HOMO-LUMO gap and red-shifting charge-transfer excitations for improved DSSC light harvesting.