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Christopher Arntsen, Randa Reslan, Samuel Hernandez, Yi Gao and Daniel Neuhauser Direct delocalization for calculating electron transfer in fullerenes International Journal of Quantum Chemistry 113

Version of Record online: 20 FEB 2013 | DOI: 10.1002/qua.24409

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The study presents a simple and efficient method for calculating electron transfer in large organic dimers (fullerenes here). The method uses a potential, applied directly to the Fock matrix, to delocalize the frontier orbitals over a dimer. The electron transfer rates are then calculated using a Marcus theory formalism.

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