@article{10.1021/acs.nanolett.6c02096,
    author = {Shiri, Mehrdad and Mejia, Leopoldo and Franco, Ignacio and Hansen, Thorsten and Wang, Kun},
    title = {Design Rules
for Open-Shell Molecular Wires: Insights
from Correlated Many-Body Transport},
    journal = {Nano Letters},
    volume = {26},
    number = {31},
    pages = {10256-10263},
    year = {2026},
    month = {07},
    abstract = {Open-shell π-conjugated systems have emerged as
promising
molecular wires that can sustain unusually high low-bias conductance
over tens of nanometers. However, predictive design rules remain limited
because near-degeneracy and spin polarization give rise to correlated
electronic states that are not reliably captured by standard density
functional theory and Landauer transport descriptions. Here, we establish
physically transparent design rules for long-range, weakly length-dependent
charge transport based on the interplay between bond-length alternation
and electron–electron interactions. Using a fully correlated
transport framework that combines density matrix renormalization group
calculations with nonequilibrium Green’s function embedding,
we show that weak dimerization maintains spatially extended edge states,
while moderate on-site interaction stabilizes open-shell character
without excessively separating transport-relevant resonances. This
balance yields zero-bias transmission that is largely insensitive
to molecular length, providing a route to connect chemically tunable
structure to correlated transport beyond mean-field descriptions.},
    issn = {1530-6984},
    doi = {10.1021/acs.nanolett.6c02096},
    url = {https://doi.org/10.1021/acs.nanolett.6c02096},
    eprint = {https://pubs.acs.org/nalefd/article-pdf/26/31/10256/66287238/acs.nanolett.6c02096.pdf},
}