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nanoporous materials genome center

predictive hierarchical modeling of chemical separations and transformations in functional nanoporous materials: synergy of electronic structure theory, molecular simulation, machine learning, and experiment

news

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NMGC paper awarded IChemE Senior Moulton Medal

February 18, 2020 | An NMGC paper “Energy-Based Descriptors to Rapidly Predict Hydrogen Storage in Metal–Organic Frameworks” has been awarded the Senior Moulton Medal for most meritorious paper published by the Institution in 2019-2020.

Omar Farha
Farha awarded the 2019 Kuwait Prize for Applied Sciences

February 4, 2020 | Introduced in 1979, the Kuwait Prize recognizes the lifetime achievements of scientists of Arab descent across the globe.

highly cited researchers
NMGC members included in Highly Cited Researcher List

18 November, 2019 | Christopher Cramer, Omar Farha, Donald Truhlar, Joseph Hupp, Jeff Long and Randy Snurr have been included in the Clarivate Analytics Highly Cited Researcher List.

research highlights

Research Project
Automation of multireference quantum chemistry methods for bond dissociations

Researchers developed a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules.

deep neural network
Deep Neural Network

A deep neural network called SorbNET has been developed that can predict multi-component adsorption isotherms over a wide range of temperatures and pressures.

Cerium MOF
Cerium MOF Proposed for Photocatalysis

Dr. Xin-Ping Wu, a postdoctoral scholar working with Donald Truhlar and Laura Gagliardi, has proposed that Metal Organic Frameworks (MOFs) containing cerium would be good photocatalysts.

acknowledgement

Department of Energy Logo

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER16362 (Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment) and was previously supported by DE-FG02-12ER16362 (Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis).

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