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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Tony Leggett (1938-2026): condensed matter theorist
Tony Leggett died last week. The New York Times has a nice obituary. One measure of his influence on me is that more than 20 posts on this ...
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This week Nobel Prizes will be announced. I have not done predictions since 2020 . This is a fun exercise. It is also good to reflect on w... -
Is it something to do with breakdown of the Born-Oppenheimer approximation? In molecular spectroscopy you occasionally hear this term thro... -
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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