Publication | Open Access
ReDD-COFFEE: a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings
39
Citations
140
References
2023
Year
High-throughput ScreeningsOrganic Material ChemistryEngineeringCovalent Bonded FrameworkReady-to-use DatabaseOrganic ChemistryComputational ChemistryChemistryDiverse DatabaseMolecular RecognitionSmall Molecule LibrarySystem-specific Force FieldsAccurate Force FieldsBiophysicsMolecular DesignVehicular Methane Storage
A diverse database of 268 687 covalent organic framework geometries and accompanying ab initio derived system-specific force fields is developed. This database is ready-to-use, as shown by our high-throughput study for vehicular methane storage.
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