Charge mobility of discotic mesophases: A multiscale quantum/classical study

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dc.creatorKirkpatrick, J.
dc.creatorMarcon, V.
dc.creatorNelson, J.
dc.creatorKremer, K.
dc.creatorAndrienko, D.
dc.date2007-01-16
dc.date.accessioned2026-07-07T09:49:10Z
dc.date.available2026-07-07T09:49:10Z
dc.descriptionA correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo simulations. It is demonstrated that this multiscale approach can provide an accurate ab-initio description of charge transport in organic materials.
dc.identifierhttps://arxiv.org/abs/cond-mat/0701382
dc.identifierhttp://arxiv.org/abs/cond-mat/0701382
dc.identifierPhys. Rev. Lett., 98, 227402, 2007
dc.identifierdoi:10.1103/PhysRevLett.98.227402
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/164482
dc.subjectMaterials Science
dc.subjectSoft Condensed Matter
dc.titleCharge mobility of discotic mesophases: A multiscale quantum/classical study
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