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.
Subscribe to:
Post Comments (Atom)
-
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... -
The Ising model is a paradigm in both statistical mechanics and condensed matter physics. Today for most theorists it is so familiar that so... -
Nitrogen fluoride (NF) seems like a very simple molecule and you would think it would very well understood, particularly as it is small enou...
No comments:
Post a Comment