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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) pp. 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
Keywords: Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Chemistry, Science & Technology - Other Topics, Materials Science, CHEMISTRY, PHYSICAL, MATERIALS SCIENCE, MULTIDISCIPLINARY, NANOSCIENCE & NANOTECHNOLOGY, STORAGE MATERIALS, FORCE-FIELD, SIMULATION, H-2, BINDING, SEPARATION, DIFFUSION, DESIGN, CUBTC, HEAT
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/1339271
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