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ACS Central Science Publication Featured by PME

Graduate students, Daniel King and Jacob Wardzala, and Laura Gagliardi were recently published in ACS Central Science and featured on the Pritzker School of Molecular Engineering website. We would like to note that this is Jacob Wardzala’s first publication with the Gagliardi Group. Congratulations, Jacob! In their publication, Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations, the group discusses automated multiconfigurational pair-density functional theory (MC-PDFT) calculations, a method they applied to 908 automatically generated organic reactions and found that the automated multiconfigurational approach provided more accurate and/or efficient descriptions than those of DFT and CCSD(T).

Collaboration between the Gagliardi Group and Argonne boosts development of sustainable technology

Laura and graduate student Daniel King collaborated with the group of Max Delferro at Argonne National Laboratory to develop a better method for finding novel MOF catalysts, which have the potential to speed up industrially relevant chemical reactions. Increasing the efficiency of catalysts is critical for developing sustainable solutions and promoting decarbonization. The group used machine learning algorithms combined with high-throughput experimentation to screen different metals, temperatures, and pressures applied to the MOF NU-1000 for catalytic activity. After 2,000 reactions, the collaboration used this process to ultimately improve the yield of these chemical reactions from 0.4 percent to 24.4 percent. Read the article here.

Gagliardi group selected as QNEXT’s Images of the Week

The Gagliardi group’s work, as part of the Next Generation Quantum Science and Engineering (Q-NEXT) project, has been selected as the “Images of the Week”. Established in 2020, Q-NEXT brings together roughly 100 experts from three national laboratories, 10 universities and 14 technology companies to develop the science and technology for controlling and distributing quantum information, enabling pivotal discoveries and U.S. competitiveness in quantum science and engineering. Bravo!


Catalyst Design for Decarbonization Center (CD4DC) Kick-Off Meeting

The Catalyst Design for Decarbonization Center (CD4DC), a U.S. Department of Energy-sponsored Energy Frontier Research Center (EFRC), is based at the University of Chicago. PIs, senior scientists, junior researchers, and the Scientific Advisory Board gathered at The Study at University of Chicago for the Kick-Off Meeting on October 10 -11, 2022. Let the science begin!