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Issue 29, 2015
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On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

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Abstract

We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks anticipated to have low flexibility.

Graphical abstract: On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

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Publication details

The article was received on 16 Mar 2015, accepted on 16 Jun 2015 and first published on 25 Jun 2015


Article type: Communication
DOI: 10.1039/C5CP01544H
Phys. Chem. Chem. Phys., 2015,17, 18904-18907

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    On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

    K. V. Lawler, Z. Hulvey and P. M. Forster, Phys. Chem. Chem. Phys., 2015, 17, 18904
    DOI: 10.1039/C5CP01544H

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