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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Hikes around Brisbane I recommend
My colleague, Carla Verdi, suggested I write this post. Here are a few short hikes that I enjoy. I list them in order of distance from Bris...
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Nitrogen fluoride (NF) seems like a very simple molecule and you would think it would very well understood, particularly as it is small enou...
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