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Accurate Prediction of Hydrogen Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach

Fischer, M; Kuchta, B; Firlej, L; Hoffman, F; Froeba, M; (2010) Accurate Prediction of Hydrogen Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach. JOURNAL OF PHYSICAL CHEMISTRY C , 114 (44) 19116 - 19126. 10.1021/jp1058963.

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Type:Article
Title:Accurate Prediction of Hydrogen Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach
DOI:10.1021/jp1058963
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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