Using molecular simulation to characterise metal-organic frameworks for adsorption applications

Tina Düren, Youn-Sang Bae, Randall Q. Snurr

Research output: Contribution to journalArticle

503 Citations (Scopus)


Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications.

Original languageEnglish
Pages (from-to)1237-1247
Number of pages11
JournalChemical Society Reviews
Issue number5
Publication statusPublished - 2009 May 5


All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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