Ultrafast Estimation of Electronic Couplings for Electron Transfer between π‑Conjugated Organic Molecules

Simulation of charge transport in organic semiconducting materials requires the development of strategies for very fast yet accurate estimation of electronic coupling matrix elements for electron transfer between organic molecules (transfer integrals, H ab). A well-known relation that is often explo...

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Veröffentlicht in:	Journal of chemical theory and computation 2014-10, Vol.10 (10), p.4653-4660
Hauptverfasser:	Gajdos, Fruzsina, Valner, Siim, Hoffmann, Felix, Spencer, Jacob, Breuer, Marian, Kubas, Adam, Dupuis, Michel, Blumberger, Jochen
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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