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Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66

Curtin University
Jessica Bristow (Aggregated by) Julian Gale (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/570D936A4B86F&rft.title=Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66&rft.identifier=10.4225/06/570D936A4B86F&rft.publisher=Curtin University&rft.description=Interatomic potential calculations were used to probe the thermodynamics of missing linkers in the metal-organic-framework UiO-66. Data provided include the force field parameters used and the initial structures for each of the defect configurations considered. Files can be viewed with GULP (General Utility Lattice Program) v4.4 (available from http://gulp.curtin.edu.au/gulp/ ).&rft.creator=Jessica Bristow&rft.creator=Julian Gale&rft.date=2016&rft.relation=http://dx.doi.org/10.1021/acs.jpcc.6b01659&rft_rights=This dataset is made available under a Creative Commons Attribution 4.0 International licence http://creativecommons.org/licenses/by/4.0/&rft_rights=CC BY: Attribution 4.0 http://creativecommons.org/licenses/by/4.0/&rft_subject=Ligand removal&rft_subject=Free energy&rft_subject=Metal-organic framework&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_subject=CHEMICAL SCIENCES&rft_subject=Expanding Knowledge in the Chemical Sciences&rft_subject=EXPANDING KNOWLEDGE&rft_subject=EXPANDING KNOWLEDGE&rft_subject=Pure basic research&rft.type=dataset&rft.language=English Access the data
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This dataset is made available under a Creative Commons Attribution 4.0 International licence
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Interatomic potential calculations were used to probe the thermodynamics of missing linkers in the metal-organic-framework UiO-66. Data provided include the force field parameters used and the initial structures for each of the defect configurations considered. Files can be viewed with GULP (General Utility Lattice Program) v4.4 (available from http://gulp.curtin.edu.au/gulp/ ).

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Chemical Sciences | Expanding Knowledge | Expanding Knowledge | Expanding Knowledge in the Chemical Sciences | Free energy | Ligand removal | Metal-organic framework | Pure basic research | Theoretical and Computational Chemistry |

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