Matthew Hennefarth has received an NSF Graduate Research Fellowship Program (GRFP) award
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.
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!
Gagliardi group welcomes a new post doc and two graduate students!
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 cheers Aleksandr Lykhin’s new job and bids farewell to Francesca Fasulo!
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.
Teffanie Goh selected as the recipient of the Olshansky Graduate Student Travel Award
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!
Four second year graduate students pass their candidacy exam!
Valay Agarawal, Matthew Hennefarth, Zihan Pengmei, and Shreya Verma passed their candidacy exams. Congratulations to the four of them!
Group dinner at Nella’s with promising first-years
The Gagliardi group shared a meal and chatted with some promising first-year graduate students whom we hope will join our group.
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!
The Gagliardi group goes for a retreat in St. Joseph, MI.
A good time discussing science and brainstorming was had by the Gagliardi group in St. Joseph, MI for a group retreat.
The Catalyst Design for Decarbonization Center (CD4DC) has been awarded to UChicago and Laura Gagliardi will serve as Director.
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.
Dario Campisi awarded a Humboldt Fellowship!
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!
Laura delivers the Fred Kavli Innovations in Chemistry Lecture at ACS Fall 2022
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
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 reflects on the past six months of serving as JCTC Editor-in-Chief
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 receives $1.8M grant from DOE
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.
Gagliardi group welcomes two summer student researchers!
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).
Five group members successfully complete their first year of graduate school
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
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!
Daniel King awarded the Otto H. and Valerie Windt Memorial Fellowship
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!
Dario Campisi’s project proposal recognized with a Seal of Excellence by the European Commission
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 elected to the German Academy of Sciences Leopoldina
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.
Gagliardi Group website wins an award!
The Gagliardi Group website has been awarded silver by the MUSE Creative Awards. This recognition is a part of the MUSE Awards Program, which was created by the International Awards Associate (IAA) in 2015. IAA’s inception was based on a mission to honor, promote and encourage creativity by providing a new standard of excellence for evaluating media design production and distribution. Read the announcement here.
Laura shares with Nature Computational Science for International Women’s Day
Laura shares her research trajectory and projects, insights into the synergy between experimental and computational chemistry, and her advice for women and young scientists in Nature Computational Science. Read the interview here.