TY  - JOUR
A1  - Blaschke, Matthias
A1  - Pauly, Fabian
T1  - Designing mechanosensitive molecules from molecular building blocks: a genetic algorithm-based approach
T2  - The Journal of Chemical Physics
N2  - Single molecules can be used as miniaturized functional electronic components, when contacted by macroscopic electrodes. Mechanosensitivity describes a change in conductance for a certain change in electrode separation and is a desirable feature for applications such as ultrasensitive stress sensors. We combine methods of artificial intelligence with high-level simulations based on electronic structure theory to construct optimized mechanosensitive molecules from predefined, modular molecular 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. We identify the general features that characterize well-performing molecules and point out the crucial role of spacer groups for increased mechanosensitivity. Our genetic algorithm provides a powerful way to search chemical space and to identify the most promising molecular candidates.
KW  - Physical and Theoretical Chemistry
KW  - General Physics and Astronomy
Y1  - 2023
UR  - https://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/105942
UR  - https://nbn-resolving.org/urn:nbn:de:bvb:384-opus4-1059421
SN  - 0021-9606
SN  - 1089-7690
VL  - 159
IS  - 2
SP  - 024126
PB  - AIP Publishing
ER  -