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Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials:
Synergy of Electronic Structure Theory, Molecular Simulation, Machine Learning, and Experiment

Broader Impacts

The Nanoporous Materials Genome Center is funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-12ER16362 and DE-FG02-17ER16362.

The Center was started as part of the Materials Genome Initiative (MGI), a multi-agency initiative designed to create a research infrastructure at U.S. institutions that enables the research enterprise to discover, manufacture, and deploy advanced materials twice as fast, at a fraction of the cost.

The Office of Basic Energy Science’s MGI activity, Predictive Theory and Modeling, focuses on research that will lead to new theory and modeling design paradigms, validated through experiments, which will enhance the rate of discovery of new or vastly improved materials, material systems, and chemical processes.

NMGC is now a Computational Chemical Sciences Center and also contributes to the Exascale Computing Initiative.








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