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Re^5: Can we determine Electrical Conductivity of Molecules?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sanya,
I never thought of hopping conductivity. Just now got some material on Marcus formula. Thank you so much for this valuable information.

Regards,
Sid.

On Sun Dec 30 '12 3:56pm, sanya wrote
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>Hopping conductivity of molecular semiconductors is described by the Marcus formula. Indeed, the parameters entering the formula can be calculated ab initio, but it is not easy. In particular, some parameters are governed by the molecular packing in the solid phase, and the latter can be obtained either from the crystal structure or from MD simulations.


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