Computation-Ready, Experimental Metal–Organic Frameworks
DOI10.5281/zenodo.3228673Zenodo3228673MaRDI QIDQ6716687FDOQ6716687
Dataset published at Zenodo repository.
Yongchul G. Chung, Taner Yildirim, MacIej Haranczyk, Wojciech Bury, Omar K. Farha, Benjamin Sikora, Jeffrey Camp, Randall Q. Snurr, Vaiva Krungleviciute, David S. Sholl
Publication date: 4 October 2014
Copyright license: Creative Commons Attribution 4.0 International
Experimentally refined crystal structures for metalorganic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The development of the CoRE MOF 2014 database is described in Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Chung, Y.G. et al., Chem. Mater. 2014, 26, 6185-6192 (DOI:10.1021/cm502594j). The CoRE MOF 2014 database was developed through a collaboration of research groups participating in the Nanoporous Materials Genome Center that is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-12ER16362.
This page was built for dataset: Computation-Ready, Experimental Metal–Organic Frameworks
