Methods

• Structural properties
• Electronic properties
• Machine learning and cheminformatics

V Bhat, C Callaway, C Risko, Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials, CR 123, 7498 (2023) – doi

W Wenzel, SimStack - Computer Aided Molecule Design

F Symalla, T Neumann, Nanomatch (free trial) - OLED example

Z Shuai, MOMAP - Molecular Materials Property Prediction Package (free trial)

D Andrienko, VOTCA - modeling of disordered semiconductors

R Greenaway, K Jelfs, Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery, AM 33, 2004831 (2021)

N Jackson, Coarse-Graining Organic Semiconductors: The Path to Multiscale Design, JPCB 125, 485 (2020)

P Friederich, A Fediai, S Kaiser, M Konrad, N Jung, W Wenzel, Toward Design of Novel Materials for Organic Electronics, AM 31, 1808256 (2019) – doi