High-throughput computational screening of metal-organic frameworks

Yamil J. Colón, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

193 Scopus citations

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. This journal is

Original languageEnglish (US)
Pages (from-to)5735-5749
Number of pages15
JournalChemical Society Reviews
Volume43
Issue number16
DOIs
StatePublished - Aug 21 2014

ASJC Scopus subject areas

  • Chemistry(all)

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