ReDD-COFFEE: a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings-Reference-Cited by-同舟云学术

ReDD-COFFEE: a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Published:2023 Issue:14 Volume:11 Page:7468-7487
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

De Vos Juul S.¹^ORCID,Borgmans Sander¹^ORCID,Van Der Voort Pascal²^ORCID,Rogge Sven M. J.¹^ORCID,Van Speybroeck Veronique¹^ORCID

Affiliation:

1. Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium

2. Centre for Ordered Materials, Organometallics and Catalysis (COMOC), Ghent University, Krijgslaan 281 (S3), 9000 Ghent, Belgium

Abstract

A diverse database of 268 687 covalent organic framework geometries and accompanyingab initioderived system-specific force fields is developed. This database is ready-to-use, as shown by our high-throughput study for vehicular methane storage.

Funder

Universiteit Gent

Fonds Wetenschappelijk Onderzoek

Bijzonder Onderzoeksfonds UGent

Departement Economie, Wetenschap en Innovatie

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D3TA00470H

Reference155 articles.

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