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Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

Jacek Jakowski1, Stephan Irle2, Bobby G Sumpter

  • 1†National Institute for Computational Sciences, Oak Ridge, Tennessee 37831, United States.

The Journal of Physical Chemistry Letters
|August 20, 2015
PubMed

Keywords:
DFTBLiouville−von Neumann molecular dynamics (LvNMD)TD-DFTBcarbon materialselectron frictionenergy transfernonadiabatic couplingnonequilibrium processesquantum dynamicsredox reactionstime-dependent phenomena

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