Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations

Title
Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
Authors
Keywords
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Journal
Journal of Physical Chemistry C
Volume 116, Issue 35, Pages 18899-18909
Publisher
American Chemical Society (ACS)
Online
2012-08-15
DOI
10.1021/jp3062527

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