2026-05-27T19:43:57Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1703 2023-03-22T16:32:00Z openaire_data community-mcarchive

Corminboeuf, C. Blaskovits, J. Terence Laplaza, R. Vela, S. Corminboeuf, C. 2023-03-22 The high-throughput molecular exploration and screening of organic electronic materials often starts with either a 'top-down' mining of existing repositories, or the 'bottom-up' assembly of fragments based on predetermined rules and known synthetic templates. In both instances, the datasets used are often produced on a case-by-case basis, and require the high-quality computation of electronic properties and extensive user input: curation in the top-down approach, and the construction of a fragment library and introduction of rules for linking them in the bottom-up approach. Both approaches are time-consuming and require significant computational resources. Here, we generate a top-down set named FORMED consisting of 117K synthesized molecules containing their optimized structures, associated electronic and topological properties and chemical composition, and use these structures as a vast library of molecular building blocks for bottom-up fragment-based materials design. A tool is developed to automate the coupling of these building block units based on their available Csp2-H bonds, thus providing a fundamental link between the two philosophies of dataset construction. Statistical models are trained on this dataset and a subset of the resulting hybrid top-down/bottom-up compounds (selected dimers), which enable on-the-fly prediction of key ground state (frontier molecular orbital gaps) and excited state (S1 and T1 energies) properties from molecular geometries with high accuracy across all known p-block organic compound space. With access to ab initio-quality optical properties in hand, it is possible to apply this bottom-up pipeline using existing compounds as molecular building blocks to any materials design campaign. To illustrate this, we construct and screen over a million molecular candidates (predicted dimers) for efficient intramolecular singlet fission, the leading candidates of which provide insight into the structural features that may promote this multiexciton-generating process. application/octet-stream text/csv text/csv text/csv text/csv text/csv application/gzip application/gzip text/markdown application/gzip text/plain application/gzip application/gzip application/gzip https://doi.org/10.24435/materialscloud:nh-gb oai:materialscloud.org:1703 mcid:2023.47 eng Materials Cloud https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fw4zb4-7ft21%2Ffiles%2FDimers_predicted_chemiscope.json.gz%2Fcontent%3Ffilename%3DDimers_predicted_chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Anh-gb https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fw4zb4-7ft21%2Ffiles%2FDimers_selected_chemiscope.json.gz%2Fcontent%3Ffilename%3DDimers_selected_chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Anh-gb https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fw4zb4-7ft21%2Ffiles%2FFORMED_chemiscope.json.gz%2Fcontent%3Ffilename%3DFORMED_chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Anh-gb https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:yf-wc info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode organic molecules crystal structures optical properties photophysical properties donor-acceptor copolymers Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design info:eu-repo/semantics/other