ReDD-COFFEE: a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings
Juul S. De Vos, Sander Borgmans, Pascal Van Der Voort, Sven M. J. Rogge, Véronique Van Speybroeck
Abstract
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.
Topics & Concepts
ThroughputCovalent bondAb initioComputer scienceMethaneDatabaseNanotechnologyMaterials scienceChemistryOrganic chemistryTelecommunicationsWirelessCovalent Organic Framework ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsMethane Hydrates and Related Phenomena