Using Computational Chemistry for Energy Breakthroughs

posted on July 8, 2014

Two MSI Principal Investigators in the Department of Chemistry, Regents Professor Donald Truhlar (MSI Fellow) and Professor Laura Gagliardi, were featured recently in the University’s Discover blog (Chemists turn key to new energy future, published June 27, 2014). Working with colleagues at the University of California Berkeley, they used computational chemistry to analyze the behavior of a catalyst that converts ethane to ethanol. The work was published in the journal Nature Chemistry in October 2012.

Regents Professor Truhlar and Professor Gagliardi are both members of a number of externally funded centers at the University, including: the Chemical Theory Center (Gagliardi - current Director; Truhlar - Founding Director); Nanoporous Materials Genome Center (NMGC) (Gagliardi - Director); SciDAC Partnership; and the newly funded Inorganometallic Catalyst Design Center (Gagliardi - Director).

An interview with chemistry Professor Chris Cramer (MSI Fellow), who is the director of the SciDAC Partnership, discussed the NMGC when the grant was awarded in 2012 (see Research Spotlight, MSI Supporting DOE Grants in Computational Chemistry). The announcement of the grant funding the Inorganometallic Catalyst Design Center was featured in an MSI News story in June 2014. The Research Spotlight series has also featured Professor Gagliardi’s work (Modeling Transition Metal and Actinide Chemistry).