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posted on 2024-08-09, 12:04 authored by Dongyu Liu, Bipeng Wang, Andrey Vasenko, Oleg Prezhdo
Comparison of results with original and 10 times enlarged non-adiabatic coupling, evolution of energy levels over 5 ps, and additional NA-MD simulation results.

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    Journal of Chemical Physics

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    Non-adiabatic Molecular DynamicsDensity Functional TheorySupplementary Material

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