Research Highlights

Cerium Metal–Organic Framework Proposed for Photocatalysis

Dr. Xin-Ping Wu, a postdoctoral scholar working with Don Truhlar and Laura Gagliardi, has proposed that metal–organic frameworks (MOFs) containing cerium would also be good photocatalysts; with research supported by the Nanoporous Materials Genome Center.

Published in the J. Am. Chem. Soc., (2018) DOI: 10.1021/jacs.8b03613.


Trap Nasty Carbon Dioxide, Save the World, Become a Master of Filtering

For more than a year, NMGC researchers worked to create a game, that lets players design and test brand new Metal Organic Frameworks (MOFs) within an interactive game center.

Published in the Proceedings of the 9th International Conference on Motion in Games Pages 39-48 (2016). DOI: 10.1145/2994258.2994267.


Finding Ideal Materials for Carbon Capture

Researchers at Northwestern University have discovered a way to rapidly identify top candidates for carbon capture — using just 1 percent of the computational effort that was previously required.

Published in Science Advances 14 Oct 2016:Vol. 2, no. 10, e1600909.


Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2

Researchers at University of California Berkeley and NIST have determined the underlying mechanistic reasons for the high methane volumetric uptake observed in the Cu3(btc)2 metal organic framework. This joint experimental and computational study highlights the importance of combining these techniques.

Published in J. Am. Chem. Soc. 137, 10816–10825 (2015).


Transformation of Ethane to Ethanol

A collaborative work between the University of Minnesota-Twin Cities and the University of California, Berkeley, details the mechanism of oxidation of ethane to ethanol at iron(IV)–oxo sites in magnesium-diluted Fe2(dobdc).

Published in J. Am. Chem. Soc. 137, 5770–5781 (2015).


New Material May Aid in Destruction of Chemical Weapons

A team of researchers from Northwestern University and the University of Minnesota have made a significant breakthrough with a new material that is robust and effective at destroying toxic nerve agents.

Published in Nature Materials 14, 512–516 (2015).


New Adsorbents May Mitigate Carbon Dioxide in the Atmosphere

Researchers at the University of Minnesota and University of California, Berkeley, make breakthrough discovery into cost-effective and efficient ways to remove carbon dioxide from the atmosphere.

Published in Nature (2015).


Researchers Identify Materials to Improve Biofuel and Petroleum Processing

A team of researchers led by the University of Minnesota and Rice University has identified potential materials that could improve the production of ethanol and petroleum products.

Published in Nature Communications 6, 5912 (2015).


Oxidation of Ethane to Ethanol in a Metal-Organic Framework

Newly published research from the collaborative work by the University of California, Berkeley, and the University of Minnesota focuses on the oxidation of ethane to ethanol in a metal-organic framework—a step toward greater energy efficiency. Read more or go to article, published in Nature Chemistry.

Published in Nature Chemistry 6, 590–595 (2014).



September 14, 2017 | Professor Gagliardi Elected to WATOC Board

The World Association of Theoretical and Computational Chemists (WATOC) aims to promote the field of theoretical and computational chemisty and to advance interactions between scientists working in those fields worldwide.

Published on
A full list of board members is visible at

August 28, 2017 | Evgenii Fetisov Wins Chemical Computing Group Excellence Award

Evgenii Fetisov received the Chemical Computing Group Excellence Award for Graduate Students for his research on first principles Monte Carlo simulations of reactive phase and sorption equilibria.
The award was presented by the American Chemical Society (ACS) Computers in Chemistry Division at the ACS National Meeting in Washington, D.C.

Published on

November 14, 2016 | ICDC/CTC Summer Undergraduate Fellowship

For the first time, the ICDC and CTC will be offering a summer undegraduate research fellowship. The application is now open!

view details

November 14, 2016 | Mansi Shah recieves the Separations Division Graduate Student Research Award

Recognizes outstanding graduate students in the areas of Distillation and Absorption, Crystallization and Evaporation, Extraction, Membrane-Based Separations, Adsorption and Ion Exchange, Fluid-Particle Separations, Bioseparations.
Award presented at the AIChE Annual Meeting.

September 22, 2016 | Take the Best, Leave the Rest
Fundamental researchers offer new ways to sort molecules for clean energy and more.

NMGC researchers  performed millions of virtual experimentsExternal link to screen 402 zeolites and find a promising ethanol-preferring, water-rejecting structure. The team also used this approach to sort through 386 variations to find the 16 best all-silica zeolites for removing hydrogen sulfide from natural gas reserves.

News highlight on Department of Energy, Office of Science webpage
Related articles published in:
Nature Communications 6, Article number: 5912 and Angew. Chem. Int. Ed. 20168, 1190 (2015)

April 4, 2016 | Pragya Verma receives Richard Amelar & Arthur Lodge Fellowship

NMGC Researcher Pragya Verma has been awarded the Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials.

Published on

February 6, 2015 | U of MN Professor Michael Tsapatsis Elected to National Academy of Engineering

Professor Michael Tsapatsis has been elected to the National Academy of Engineering (NAE) for design and synthesis of specialized nanomaterials, called zeolites, that are used for selective separation and reaction. His research group’s accomplishments include development of unique molecular sieves and membranes that are used to increase efficiencies in the chemical and petroleum processing industries.

Published on

January 26, 2015 | Researchers Identify Materials to Improve Biofuel and Petroleum Processing

Using one of the largest supercomputers in the world, a team of researchers led by the University of Minnesota has identified potential materials that could improve the production of ethanol and petroleum products. The discovery could lead to major efficiencies and cost savings in these industries.

Published on
Related article published on
Original study published in Nature Communications.

June 27, 2014 | Chemists Turn Key to New Energy Future

University of Minnesota chemists explain new reaction, demonstrating how quantum mechanics can help design more energy-efficient catalysts. U chemistry professors Laura Gagliardi and Don Truhlar, along with U graduate students and colleagues at UC Berkeley, took up this challenge by starting with the simpler but closely related problem of how to convert ethane—a two-carbon molecule—into ethanol at room temperature and pressure. In short, Berkeley built a catalyst and the U researchers used advanced computations to explain how it worked.

Published on
Original study published in Nature Chemistry.