Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter
Abstract
The prototypical NAI-DMAC TADF emitter is investigated in the gas phase- and high-packing fraction limits at finite temperature, by combining first principles molecular dynamics with a quantum thermostat to account for nuclear quantum effects (NQE).
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d2cp01147f
Entities
People
- Arpan Kundu
- François Gygi
- Giulia Galli
- Tommaso Francese
Organizations
- Argonne National Laboratory
- Office of Naval Research
- United States Department of Energy
- University of California
- University of Chicago