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25‐2: Invited Paper: Predicting Excited State Lifetimes from Scratch Using Quantum Theory: Results from the ORCA Software
Author(s) -
de Souza Bernardo,
Riplinger Christoph,
Berraud-Pache Romain
Publication year - 2021
Publication title -
sid symposium digest of technical papers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.351
H-Index - 44
eISSN - 2168-0159
pISSN - 0097-966X
DOI - 10.1002/sdtp.14677
Subject(s) - excited state , scratch , software , quantum , oled , computer science , state (computer science) , optoelectronics , atomic physics , materials science , physics , nanotechnology , quantum mechanics , algorithm , operating system , layer (electronics)
Here we will comment on how one can make use of the newest developments in quantum theory, implemented in the ORCA software, to predict excited state lifetimes from scratch. Starting only from the Lewis structure of a given molecule, now it is possible to compute or estimate its photophysical rates and even emission color of OLEDs.