The goal of our approach is the prediction of device properties solely based on single molecule chemical structures in the devices. Therefore, as preparation for multiscale OLED and OPV simulations, you need to “synthesize” your virtual material.
You can use MolView to generate your initial molecule, where you can easily design molecules via drag&drop, create pre-relaxed 3D conformations and download them in the “mol” format. Please remember to convert them into mol2 with babel before loading into our software.
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