Concepedia

The role of solid state solvation on the charge transfer state of a thermally activated delayed fluorescence emitter

Thomas Northey, Jessica Stacey, Thomas J. Penfold

Journal of Materials Chemistry C · 2017 · 156 citations · 37 references

DOI

Concepts

Abstract

Solid state solvation, crucial for understanding the device properties of 3rd generation organic light emitting diodes (OLEDs) based upon thermally activated delayed fluorescence (TADF), is investigated using molecular dynamics and quantum chemistry.

References

37

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

, , +17

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

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Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

Maurizio Cossi, Vincenzo Barone, Roberto Cammi et al. · Chemical Physics Letters · 1996 · 3.4K citations

, , +17