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Data for "Diastereoselective Self-Assembly of Low-Symmetry PdnL2n Nanocages through Coordination-Sphere Engineering"

Research datakeyboard_double_arrow_right Dataset 11 Oct 2023Publisher:Zenodo

Authors: Tarzia, Andrew; Jelfs, Kim E.; Posligua, Victor;

doi: 10.5281/zenodo.11033720

Data for "Diastereoselective Self-Assembly of Low-Symmetry PdnL2n Nanocages through Coordination-Sphere Engineering"

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Abstract

In the following subdirectories are the input and outputs of cage and face analysis for: Published DOI: 10.1002/anie.202315451 Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data Note that all scripts are self-contained. There is some duplicate code between them. scripts: build_cages.py: Builds the Pd2L4 cage models. Some manual optimisation is assumed. Paths for xTB and GULP are set to my machine. All outputs are relative to working directory. build_dwall_triangles.py: Builds the Pd3L6 cage models. Some manual optimisation is assumed. Paths for xTB and GULP are set to my machine. All outputs are relative to working directory.

Related Organizations

Imperial College London
United Kingdom
Polytechnic University of Turin
Italy

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