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Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations

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Prediction and Calculation of Crystal Structures

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 345))

Abstract

Metal-organic frameworks (MOFs) are porous crystals that are synthesized in a building-block approach that greatly facilitates rational design. MOFs are promising materials for gas storage and separation applications, but they are also intriguing for their potential use as catalysts, electrodes, and drug delivery vehicles. For these reasons, MOFs have spurred a renewed interest in the concept of “crystal engineering,” where the crystal structure of a material is designed to meet application-specific criteria. This chapter reviews recent work in the computational design of MOFs, with an emphasis on high-throughput methods that generate and screen many thousands of candidates automatically.

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Acknowledgements

The authors thank Profs. Omar Farha and Joseph Hupp for stimulating discussions and the Defense Threat Reduction Agency (HDTRA – 10 – 1 – 0023) for financial support.

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Authors and Affiliations

  1. Department of Chemical and Petroleum Engineering, University of Pittsburgh, 1249 Benedum Hall, 3700 O’Hara Street, Pittsburgh, 15261, PA, USA

    Christopher E. Wilmer

  2. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL, 60208, USA

    Randall Q. Snurr

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  1. Christopher E. Wilmer
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Correspondence to Christopher E. Wilmer .

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Editors and Affiliations

  1. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, USA

    Sule Atahan-Evrenk

  2. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, USA

    Alan Aspuru-Guzik

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Wilmer, C.E., Snurr, R.Q. (2013). Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations. In: Atahan-Evrenk, S., Aspuru-Guzik, A. (eds) Prediction and Calculation of Crystal Structures. Topics in Current Chemistry, vol 345. Springer, Cham. https://doi.org/10.1007/128_2013_490

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