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Abstracts Book - IMRC 2018

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Validation of the methodology is provided by characterization of the simulated<br />

structures in agreement with available experimental data produced our<br />

experimental collaborators and others, including densities, wide-angle X-ray<br />

scattering, surface areas, pore-size distributions, and adsorption isotherms.<br />

Acknowledgment:<br />

This work was supported in part by the US National Science Foundation (ACI-<br />

1613155) and the US Department of Energy (DE-FG02-17ER16362) . Highperformance<br />

computational resources were provided by the University of<br />

Florida Research Computing.<br />

Keywords: COMPUTATIONAL, PREDICTION, MOLECULAR<br />

Presenting authors email: colina@chem.ufl.edu

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