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

Title
Accurate Prediction of Hydrogen Adsorption in Metal−Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach
Authors
Keywords
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Journal
Journal of Physical Chemistry C
Volume 114, Issue 44, Pages 19116-19126
Publisher
American Chemical Society (ACS)
Online
2010-10-20
DOI
10.1021/jp1058963

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