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)
What does learning to ride a bicycle teach us?
How do you learn to ride a bicycle? How do you teach someone to ride a bicycle? It is not easy to put this into words and that is an importa...
-
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...
No comments:
Post a Comment