We are happy to share that our recent work on understanding the role of iridium oxide catalysts in oxygen evolution using embedded cluster multireference calculations has been featured on the front cover of The Journal of Physical Chemistry C!
Category Archives: Research and Publications
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).
Matthew Hennefarth has received the Olshansky Graduate Student Travel Award.
Matthew will use it to attend the 17th INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY. https://icqc2023.org
Where he will present a poster on his research on linearized pair-density functional theory.
Way to go Matt!
Daniel King receives the Eugene Olshansky Memorial Fellowship for Excellence in Research
Daniel studies the automation of multiconfigurational methods for high-throughput computation, and uses this data to further computational methodologies with data science and machine learning. He also works with experimentalists to accelerate data-driven improvement in transition metal catalysis.
Dr. Mukunda Mandal has joined the Gagliardi Group!
Mukunda Mandal has joined the group as a postdoc, most recently a postdoc at Max Planck Institute for Polymer Research, Germany
He is interested in Electronic Structure, Catalysis, and Reticular Frameworks. Welcome Mukunda!
Matthew Hennefarth has received an NSF Graduate Research Fellowship Program (GRFP) award
Graduate student M
atthew Hennefarth has received a National Science Foundation (NSF) Graduate Research Fellowship. This award will support him for the next 3 years as he works on developing multi-state pair-density functional theory for non-adiabatic molecular dynamics. Congratulations!
You can find out more about the award here: https://www.nsfgrfp.org.
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.
Ariadna Fernandez reflects on her experience as a Open Quantum Initiative Fellow with Gagliardi Group
Ariadna Fernandez, a senior computer science student at University of Illinois at Chicago, visited the Gagliardi group during the summer of 2022 as a Chicago Quantum Exchange (CQE) Open Quantum Initiative Fellow. Her latest blog reflects on her experience from discovering the opportunity on Discord to running quantum simulations. It was a pleasure having you with us, Ariadna!
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!
