Supplementary Information for "Modelling Molecular Emitters in Organic LightEmitting Diodes with the Quantum MechanicalBespoke Force Field"

QUBE FF are generated with QUBEKit, exapmle configuration files are given in QUBEKit_configs. To run QUBEKit in command line, simply type:

# PTZ s0 state
QUBEKit -i PTZ.pdb -config ptz-s0.ini
# or for s1 state
QUBEKit -i PTZ.pdb -config ptz-s1.ini

For more details on QUBEKit and troubleshooting, see https://github.com/qubekit/QUBEKit.

The following folders contain:

FF_and_pdb

• ptz_s0.xml - parameterised QUBE FF for the s0 state of PTZ-DBTO2
• ptz_s1.xml - parameterised QUBE FF for the s1 state of PTZ-DBTO2
• CBP.xml - parameterised QUBE FF for the s0 state of CBP
• PYD2.xml - parameterised QUBE FF for the s0 state of PYD2
• ptz_cbp_box.pdb - a 5x5x5 nm^3 box of CBP molecules with a PTZ-DBTO2 at the centre
• ptz_pyd2_box.pdb - a 5x5x5 nm^3 box of PYD molecules with a PTZ-DBTO2 at the centre

sample_input_scripts

• OpenMM_sampling_s0.py - a python script for running s0 state sampling using OpenMM
• OpenMM_sampling_s1.py - a python script for running s1 state sampling using OpenMM
• tda.inp - a Gaussian 09 input file for calculating the lowest 20 singlet and triplet excitations of PTZ-DBTO2 (TDDFT+TDA) with backgroud point charges

trajectory

• Raw trajectories of PTZ-DBTO2 S₀ and S₁ states samplings in different environments.
• To access the data, see https://doi.org/10.5281/zenodo.4509425.
• Each *.dcd file corresponds to a 100 ns MD simulation, which contains 500 frames.