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Royal Society of Chemistry, Physical Chemistry Chemical Physics

DOI: 10.1039/c8cp04618b

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Spatial and orientational dependence of electron transfer parameters in aggregates of iridium-containing host materials for OLEDs: coupling constrained density functional theory with molecular dynamics

Journal article published in 2018 by Matteo Baldoni ORCID, Andrea Lorenzoni ORCID, Alessandro Pecchia, Francesco Mercuri ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The integration between molecular dynamics and constrained density functional theory allows to evaluate charge transport parameters in bulk organic semiconductors.