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1 papers
Kohn J.T., Gildemeister N., Grimme S. et al. · Journal of Chemical Physics · 2023
Reported here: PTB scaling-factor dependence molecular rows
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| PTB scaling-factor dependence molecular rows2023 · Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential | polyenes, polyacenes, and polyenyl cationsEthylene-to-decapentaene, benzene-to-pentacene, and propylenyl-to-nonatetraenyl model rows. | 0D · Model SystemHomologous molecular rows used in the SI to test size dependence of the PTB scaling factor. | SI p4-S5 · Dependencies of the Scaling Factor · Tables S1-S3 |