A key quantity for calculating the electron transfer rate (and conductivity) is the transfer integral (tight binding hopping integral). Rosa mentioned this nice methodological paper from J. Chem. Phys. which shows how to extract this parameter from methods such as DFT.
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The legacy of 40 years of cuprate superconductivity
In February 1986, Bednorz and Müller made a stunning discovery: superconductivity at a temperature of 35 K in a doped copper oxide (cuprate)...
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