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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 25: Molecular Electronics and Photonics (joint session TT/CPP)

CPP 25.3: Vortrag

Dienstag, 28. März 2023, 12:30–12:45, HSZ 201

Designing mechanosensitive molecules: A genetic algorithm-based approach — •Matthias Blaschke and Fabian Pauly — Institute of Physics, University of Augsburg, D-86159 Augsburg, Germany

Single molecules can be used as miniaturized functional electronic components, when connected to metallic electrodes. Mechanosensitivity describes a change of conductance for a certain change of electrode separation and is a desirable feature for applications such as ultrasensitive stress sensors [1-4]. We combine methods of artificial intelligence with high-level simulations based on electronic structure theory to design optimized mechanosensitive molecules from predefined building blocks. In this way we overcome time-consuming, inefficient trial and error cycles in molecular design. We unveil the black-box machinery usually connected to methods of artificial intelligence by presenting all important evolutionary processes. In addition, we identify general features that characterize well-performing molecules. Our genetic algorithm provides a systematic and powerful way to search chemical space and to identify the most promising molecular candidates.

[1] D. Stefani et al., Nano Lett. 18, 5981 (2018)

[2] K. Reznikova et al., J. Am. Chem. Soc. 143, 13944 (2021)

[3] W. M. Schosser et al., Nanoscale 14, 984 (2022)

[4] C. Hsu et al., Chem. Sci. 13, 8017 (2022)