2026-06-24T22:57:20Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1425 2022-08-21T22:13:43Z openaire_data community-mcarchive

Gallarati, Simone van Gerwen, Puck Laplaza, Ruben Vela, Sergi Fabrizio, Alberto Corminboeuf, Clemence Gallarati, Simone van Gerwen, Puck Laplaza, Ruben Vela, Sergi Fabrizio, Alberto Corminboeuf, Clemence 2022-08-21 We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD) for N-heterocyclic carbenes and hydrogen bond donors, respectively). The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance. text/markdown application/gzip application/gzip application/gzip application/gzip application/octet-stream text/csv text/csv text/csv text/csv text/csv application/gzip text/plain application/gzip application/gzip application/gzip application/gzip https://doi.org/10.24435/materialscloud:gy-3h oai:materialscloud.org:1425 mcid:2022.103 eng Materials Cloud https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fetnzq-9kf28%2Ffiles%2FDLPNO-CCSD-chemiscope.json.gz%2Fcontent%3Ffilename%3DDLPNO-CCSD-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Agy-3h https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fetnzq-9kf28%2Ffiles%2FOSCAR_NHC-chemiscope.json.gz%2Fcontent%3Ffilename%3DOSCAR_NHC-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Agy-3h https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fetnzq-9kf28%2Ffiles%2FOSCAR_DHBD_DFT-chemiscope.json.gz%2Fcontent%3Ffilename%3DOSCAR_DHBD_DFT-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Agy-3h https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fetnzq-9kf28%2Ffiles%2FSeed_CSD-chemiscope.json.gz%2Fcontent%3Ffilename%3DSeed_CSD-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Agy-3h https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:y2-9c info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode catalysis organocatalysis electronic structure organic molecules carbenes NCCR Catalysis OSCAR: An extensive repository of chemically and functionally diverse organocatalysts info:eu-repo/semantics/other