Issue 16, 2014

High-throughput computational screening of metal–organic frameworks

Abstract

There is an almost unlimited number of metal–organic frameworks (MOFs). This creates exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a given application? Molecular simulations have advanced sufficiently that many MOF properties – especially structural and gas adsorption properties – can be predicted computationally, and molecular modeling techniques are now used increasingly to guide the synthesis of new MOFs. With increasing computational power and improved simulation algorithms, it has become possible to conduct high-throughput computational screening to identify promising MOF structures and uncover structure–property relations. We review these efforts and discuss future directions in this new field.

Graphical abstract: High-throughput computational screening of metal–organic frameworks

Article information

Article type
Review Article
Submitted
08 Feb 2014
First published
28 Apr 2014

Chem. Soc. Rev., 2014,43, 5735-5749

Author version available

High-throughput computational screening of metal–organic frameworks

Y. J. Colón and R. Q. Snurr, Chem. Soc. Rev., 2014, 43, 5735 DOI: 10.1039/C4CS00070F

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