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How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm.
Carof A, Giannini S, Blumberger J. Carof A, et al. Among authors: giannini s. Phys Chem Chem Phys. 2019 Dec 11;21(48):26368-26386. doi: 10.1039/c9cp04770k. Phys Chem Chem Phys. 2019. PMID: 31793569
We have recently shown that surface hopping non-adiabatic molecular dynamics is a powerful method for prediction of charge transport mechanisms in organic materials and for near-quantitative prediction of charge mobilities at room temperature where the effects of nuclear zero-poi …
We have recently shown that surface hopping non-adiabatic molecular dynamics is a powerful method for prediction of charge transport mechani …
789 results