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!
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!
Graduate student Matthew 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.
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, 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!
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!
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!
Laura is the Director of the Catalyst Design for Decarbonization Center (CD4DC), a Department of Energy-sponsored Energy Frontier Research Center (EFRC). The U.S. Department of Energy has awarded researchers at the University of Chicago $12.5 million to advance work aimed at finding innovative solutions for long-lasting hydrogen energy research — potentially offering a zero-emission alternative to fossil fuels. Based at the University of Chicago, the CD4DC will partner with researchers at Argonne National Laboratory, Clemson University, Northwestern University, Pacific Northwest National Laboratory, Stony Brook University, and the University of Illinois at Chicago, and the University of Minnesota. Read the article here.
Laura shares what is next for the Journal of Chemical Theory and Computation and reflects on serving as Editor-in-Chief in the journal’s recent editorial. The article highlights emerging topics that will receive JCTC’s support and the journal’s societal responsibilities beyond knowledge generation and technological innovation. Read more here.
The Gagliardi Group is excited to receive a $1.8 million grant over three years from the U.S. Department of Energy to advance the development of sophisticated modeling and simulation software for the chemical sciences.
Graduate student, Saumil Chheda, and former postdoc, WooSeok Jeong, have performed calculations that show how water molecules attach inside the framework of a metal-organic framework, MOF-303, at the atomic level.
Read their paper in Science! This video displays the outcome of this research. This video displays the outcome of this research: