The relationship between structure and excited-state properties in polyanilines from geminal-based methods† † Electronic supplementary information (ESI) available: BP86 optimized structures of aniline and polyanilines (xyz coordinates and 3-D structures with atom labels), HOMO and LUMO DFT molecular orbitals, HOMO and LUMO energies, and HOMO–LUMO gaps (BP86, PBE, PBE0, and CAM-B3LYP), oo-pCCD molecular orbitals involved in the electronic transitions, EOM-pCCD, EOM-pCCD-CCS excitation energies. See DOI: https://doi.org/10.1039/d3ra05621j
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SUBMITTER: Jahani S
PROVIDER: S-EPMC10509596 | biostudies-literature | 2023 Sep
REPOSITORIES: biostudies-literature
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