Stay up to date with the happenings of the Gagliardi group!
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.
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 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.
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 Gagliardi group is growing! We are delighted to welcome Andrea Darù as a post doc within our group and our newest graduate students: Bhavnesh Jangid and Jacob Wardzala.
The Gagliardi group had much to celebrate at our 2022 Holiday Party! We cheered postdoc Aleksandr Lykhin‘s new Computational Scientist – Data Security Engineer position with the Research Computing Center at the University of Chicago and bid farewell to visiting graduate student Francesca Fasulo.
Graduate student, Teffanie Goh, is selected as one of the recipients of a Department of Chemistry Graduate Student Award. The Olshansky Graduate Student Travel Award is part of a group of Department of Chemistry awards at the University of Chicago that provides funding to help defray registration and conference costs for students and postdocs presenting at scientific conferences. Bravo, Teffanie!
Valay Agarawal, Matthew Hennefarth, Zihan Pengmei, and Shreya Verma passed their candidacy exams. Congratulations to the four of them!
The Gagliardi group shared a meal and chatted with some promising first-year graduate students whom we hope will join our group.
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!
A good time discussing science and brainstorming was had by the Gagliardi group in St. Joseph, MI for a group retreat.
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.
Postdoc Dario Campisi will begin a new role as a Humboldt fellow at the University of Stuttgart. Congratulations Dario on also being named the Head of Astrochemistry in the Kästner group. Bravo!
The Gagliardi group had a great time at ACS Fall 2022, sharing nine oral talks and four posters throughout the meeting. Laura delivered the Fred Kavli Innovations in Chemistry Lecture on Tuesday, August 23rd entitled Quantum leaps: Chemistry and creativity in a changing world. Her keynote explored how theory, computation, and machine intelligence can work together to help create a more sustainable world and address environmental challenges such as water scarcity, global warming, and clean energy. See you at the next meeting!
Dr. Thais Scott successfully defended her doctoral thesis with the title “Multi-Configuration Pair-Density Functional Theory Developments and Applications to Photochemically Relevant Excited States.” Thais has been selected as a Molecular Sciences Software Institute (MolSSI) Software Fellow at the University of California, Irvine. Bravo, Thais!
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.
The Gagliardi group is excited to welcome undergraduate Ariadna Fernandez (University of Illinois Chicago) and graduate student Francesca Fasulo (Università degli Studi di Napoli Federico II) from Naples, Italy. Ariadna joins us from the Open Quantum Initiative (OQI) Undergraduate Fellowship, a summer program focused on developing students’ “research literacy” skills and their exposure to the wide diversity of physics subfields (including experimental, computational, and theoretical approaches).
Grad students Valay Agarawal, Matthew Hennefarth, Ricardo Almada Monter, Zihan Pengmei, and Shreya Verma successfully complete their first year of graduate school and receive approval to prepare for their Ph.D. Candidacy Examination. Bravo, everyone!
Dr. Riddhish Umesh Pandharkar successfully defended his doctoral thesis with the title “Localized multireference methods for strongly correlated systems.” Riddhish has accepted a position at OpenEye Scientific as a Scientific Software Developer located in Santa Fe, NM. Congratulations, Riddhish!
Graduate student, Daniel King is one of two recipients of the Otto H. and Valerie Windt Memorial Fellowship. The award will provide a $400 honorarium and salary support during the 2022 – 2023 academic year. Way to go, Daniel!
Postdoc Dario Campisi‘s project proposal, “A new theoretical method of general applicability to study the chemistry of our solar system”, was recognized with a Seal of Excellence by the European Commission submitted under the Horizon Europe Marie Skłodowska-Curie Actions call HORIZON-MSCA-2021-PF-01-01 — MSCA Postdoctoral Fellowships 2021. The project was recognized as a high-quality project proposal in a highly competitive evaluation process but could not receive funding due to budgetary constraints and was therefore recommended by the European Commission for funding by other sources.
Laura has been elected to the German Academy of Sciences Leopoldina, one of the world’s oldest existing learned societies. The German Academy of Sciences Leopoldina was founded in 1652 as a classical scholarly society and now boasts 1,600 members from almost all branches of science. Notable members include Johann Wolfgang von Goethe, Joseph Lister, Max Planck, and Albert Einstein. Throughout its history, 186 members have won Nobel prizes. Read the article on Pritzker School of Molecular Engineering’s website.