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Re^4: Can we determine Electrical Conductivity of Molecules?
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.
Sun Dec 30 '12 3:56pm
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