Graduate students Daniel King and Abhishek Mitra have been honored by the Department of Chemistry for earning 4.0 GPAs for the 2019-20 school year. Nice work, Daniel and Abhishek!
Undergraduate Youngsu Shin is a recipient of a University of Minnesota Undergraduate Research Opportunities Program (UROP) grant for fall 2020. He will continue his work with the Gagliardi group on a project titled "Dimerization of linear olefins." Way to go, Youngsu!
Graduate student Matt Simons, co-advised by Laura and Professor Aditya Bhan, has received the Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials for 2020-21. This award is given to a student whose research interests encompass the overlapping scope of chemistry and chemical engineering and materials science. Award winners must have demonstrated excellence in their areas of interest and a willingness to collaborate with other students and/or research groups. Congrats, Matt! Read more from the UMN Department of Chemistry here.
In collaboration with the Long group (University of California, Berkeley), Gagliardi group members have recently published a paper "Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework" in Nature Communications. Jenny Vitillo, Ph.D., at the time of the research a post-doctoral associate in the group and now an assistant professor at the University of Insubria, Italy, and Varinia Bernales, Ph.D., at the time of the research a post-doctoral associate in the group and now a scientist at Dow Chemical, performed periodic density functional and wave function-based calculations to identify the different factors responsible for the complex mechanism of O2 adsorption in Co(OH)2(BBTA). The study was funded by the Nanoporous Materials Genome Center. Read more from the UMN Department of Chemistry here.
A postdoctoral position is available in the Gagliardi group to develop quantum algorithms suitable for quantum simulations of many-body problems. The candidate should have a strong background in physical and computational chemistry, and experience with programming and simulating chemical systems. A PhD degree in one of the following areas is required: chemistry, physical chemistry, theoretical chemistry, chemical physics. Please contact Laura Gagliardi at gagliard@umn.edu.
The Gagliardi group is excited to welcome five summer researchers, including high school students Dominic Greco, Ben Kroul, and Maddy Oakes, undergraduate student Jonathan Fajen (University of Missouri), and incoming graduate student Arturo Sauza de la Vega. Former Gagliardi group graduate student Sam Stoneburner (currently a Visiting Assistant Professor at Messiah College) has returned as Scientific Coordinator for Summer 2020 to provide research and technical support to these researchers.
Graduate student Saumil Chheda successfully defended his qualifying PhD exam on the topic "Computational insights into the catalytic activity of metal-organic framework supported transition metals for olefin oligomerization." Bravo, Saumil!
Graduate student Ben Yeh successfully defended his qualifying PhD exam on the topic "Mechanism and active site requirements for olefin oligomerization on metal-organic framework catalysts." Congratulations, Ben!
Laura has been elected as a Member of the American Academy of Arts and Sciences (AAAS), a 240-year-old organization honoring the country’s most accomplished artists, scholars, scientists, and leaders. The Academy honors people making preeminent contributions to their fields and the world. An induction ceremony is planned for October. Read more here.
In early April, the Gagliardi group met to discuss the question of how to select research projects. A summary was compiled by graduate student Daniel King.
The DOE Office of Science has published a highlight, “Uranium, Thorium Debut in Dual Aromatic-Antiaromatic Molecule,” about the recently published research from Laura and former postdoc Jing Xie in which they synthesized and characterized the first 2-metallabiphenylene compounds.
Group member Prachi Sharma has received the 2019-20 Overend Award in Physical Chemistry in the theory/computation area. This award honors outstanding physical chemistry graduate student researchers and is named after Professor John Overend who was a physical chemist in the Department of Chemistry from 1960 to 1984. Prachi's research interests focus on developing novel quantum mechanical methods that can accurately describe electron-electron interactions. She is using these methods to predict chemical properties of actinide-transition metal complexes, which are important for catalysis, study of electronic spectra, and excited state properties of various organic and inorganic molecules.
Several Gagliardi Group members have collaborated on a recent JCTC, "Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation." Postdoc WooSeok Jeong, former graduate student Sam Stoneburner, and Laura designed a project aimed at popularizing CASSCF by making it easier to select good active spaces. In collaboration with first-year graduate student Daniel King, undergraduate Andrew Walker, visiting undergraduate Ruye Li from Tsinghua University, and Professor Roland Lindh from Uppsala University, they developed a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules. Read more from the UMN Department of Chemistry here.
Meet the members of the Gagliardi Group and take a tour of the group office in the video below!
In collaboration with scientists from the Los Alamos National Laboratory, Laura and former postdoc Jing Xie (currently an assistant professor at the School of Chemistry and Engineering, Beijing Institute of Technology, Beijing, China) have synthesized and characterized the first 2-metallabiphenylene compounds, advancing the knowledge of actinide systems that can show unique spectroscopies and reactivities. This work has been published in Nature and featured in Chemistry World and ChemistryViews. Read more from the UMN Department of Chemistry here.
The group welcomes four first-year graduate students: Yogev Gluzman, Daniel King, Anushrut Mishra, and Abhishek Mitra. We are glad to have you with us!
Aleksandr Lykhin, has joined the group as a postdoc after recently completing his Ph.D. in the Varganov group at the University of Nevada, Reno. He is interested in spin-forbidden kinetics and catalysis. Welcome, Alex!
Ph. D. candidate Debmalya Ray was recently interviewed by the Department of Chemistry and discussed his latest work.
In a highly collaborative work, researchers were able to report the activation of C2 and C3 alkanes over well-defined, mononuclear iron sites situated within the nodes of a MOF that bear similar nuclearity, oxidation state (+2), and spin state (S=2) to iron centers in certain enzymes that activate alkanes oxidatively. Experiments characterizing the bulk structure of the MOF and its reactivity were performed by Matthew Simons, a graduate student co-advised with Professor Aditya Bhan and Professor Laura Gagliardi. Jenny Vitillo, Ph.D., a post-doctoral research associate with Professor Gagliardi and Professor Connie Lu, performed the synthesis and quantum mechanical characterization of the material. This study has recently been reported in the Journal of the American Chemical Society. Read more from the UMN Department of Chemistry here.
Previous group member Dr. Xin-Ping Wu will soon begin his new position as Distinguished Research Fellow at East China University of Science and Technology. We wish you all the best, Xin-Ping!
Laura participated to the 5th Solvay Conference on Chemistry - Computational Modeling: From Chemistry to Materials to Biology. She gave a statement on “Modeling functional materials with electronic structure theories.”
Dragan Conić, a Ph.D. student at the Department of Chemistry at KU Leuven in Belgium, joins the group as a visiting scholar during Fall 2019 to collaborate with Gagliardi Group members on a computational study of metal-organic frameworks (MOFs). Welcome, Dragan!
Laura has received the American Chemical Society's 2020 Peter Debye Award in Physical Chemistry. She is honored for her leadership in developing and applying quantum mechanical electronic structure methods to multi-configurational problems in bonding, catalysis, and inorganometallic chemistry. Read more here.
Three papers were accepted in the first week of August:
Congratulations Carlo, Matt. and Riddhish!
Laura has been elected as a member to the International Academy of Quantum Molecular Science (IAQMS). The IAQMS is an international scientific society, covering applications of quantum theory, including chemistry and chemical physics. IAQMS members are chosen because of their distinguished scientific work, and their leadership in the application of quantum mechanics to the study of molecules and macromolecules. Read more here.
The 7th Annual OpenMolcas Developers’ Workshop took place on June 12-14, 2019 at the University of Minnesota. The workshop consisted of a mixture of technical and scientific reports from Molcas developers, scientific perspectives from Molcas users, and discussion sessions. Many Gagliardi group members presented, including Carlo Alberto Gaggioli, Matthew Hermes, Riddhish Pandharkar, Thais Scott, and Prachi Sharma. The workshop was sponsored by Molcas and by the Inorganometallic Catalyst Design Center. It was hosted by the Minnesota Supercomputing Institute.
On June 11, graduate student Sam Stoneburner successfully defended his doctoral thesis, "Accurate quantum mechanical study of singlet-triplet gaps in organic radicals and of metal catecholates for air separation in metal organic frameworks." Dr. Stoneburner will head next to a faculty position at Messiah College in Pennsylvania. Congratulations, Sam!
Eight undergraduate students are participating in the 2019 Summer Theoretical Chemistry Research Fellowship program, hosted by the Chemical Theory Center (CTC), including 4 in the Gagliardi Group - Janey Lin (Mount Holyoke College), Erica Mitchell (Taylor University), Samuel Powell (Ohio Northern University), and Claire Shugart (Carlton College). Read more here.
High School student Maddy Oakes has joined the group this summer and will primarily work on understanding noncovalent interactions in supramolecular systems. Welcome, Maddy!
Meagan Oakley has joined the group as a postdoc. She recently completed her Ph.D. in Computational Chemistry at the University of Alberta. Welcome, Meagan!
Laura has been awarded a prestigious McKnight Presidential Endowed Chair by University President Eric Kaler. This is one of the University's highest faculty awards. It acknowledges the critical contributions of important University faculty who have distinguished themselves and their departments in the missions of research, education, and public engagement.
Undergraduate Michelle Anderson graduated on May 10. She is now off to graduate school at the University of California, Berkeley. We wish her all the best!
Ph.D. student Eva Vos of the Department of Chemistry at Universidad Autonoma de Madrid in Spain, joins the group as a visiting scholar during Summer 2019 to collaborate with Gagliardi Group members. Welcome Eva!
Fourth-year graduate student Prachi Sharma has been awarded a highly competitive Doctoral Dissertation Fellowship for the 2019-20 academic year. Prachi's research interests focus on developing novel quantum mechanical methods that can accurately describe electron-electron interactions. She is using these methods to predict chemical properties of actinide-transition metal complexes, which are important for catalysis, study of electronic spectra and excited state properties of various organic and inorganic molecules.
Benjamin Yeh, co-advised by Laura Gagliardi and Aditya Bhan, has received a fellowship in the highly competitive National Science Foundation (NSF) Graduate Research Fellowship Program (GRFP). His research focuses on measuring the kinetics and determining the reaction mechanism for the oligomerization of propenes and butenes on nickel-based metal-organic frameworks through experiment and computation.
Group member Sam Stoneburner has received the 2018-19 Overend Award in Physical Chemistry in the theory/computation area. This award honors outstanding physical chemistry graduate student researchers and is named after Professor John Overend who was a physical chemist in the Department of Chemistry from 1960 to 1984.
Soumen Ghosh, former graduate student, has been awarded a Humboldt Research Fellowship for Postdoctoral Researchers for his work in Prof. Frank Neese's group at the Max-Planck-Institut für Kohlenforschung. His goal is to develop accurate and efficient excited state electronic structure methods for open-shell chemical systems. He is developing new excited state methods for open-shell systems based on the similarity transformed equation of motion coupled cluster (STEOM-CC) approach. Conventional coupled cluster methods can only be applied to small and medium size chemical systems. However, the domain based local pair natural orbital (DLPNO) approach, developed recently by Neese and coworkers, have significantly reduced the cost of coupled cluster calculations. Soumen's excited state methods will be combined with DLPNO approach to make them computationally more efficient. All these methods will be implemented in the computational chemistry software Orca.
On March 19 Laura gave the 32nd Annual Coulson Lecture at the Center for Computational Quantum Chemistry at the University of Georgia. She received the plaque from Professor Henry F. Schaefer III.
Graduate student Thais Scott published her first paper as a member of the group, "A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine." Congratulations!
Former graduate student Joshua Borycz has accepted a position as STEM Librarian at Vanderbilt University. In this role he will be an advocate for library services to scientific researchers. In addition to teaching both graduate and undergraduate students how to conduct research more efficiently and how to organize and store research data, he will perform research to determine what tools and practices will most help faculty and students succeed in their coursework and research. Congratulations, Josh!
Postdoc Davide Presti will soon return to Europe. It has been great to have you in the group and we wish you the best!
Jing Xie, a postdoc in the group, will soon depart to begin a faculty position at the Department of Chemistry and Chemical Engineering at Beijing Institute of Technology in Beijing, China. We wish you the very best, Professor Xie!
Former graduate student Allison Dzubak has accepted a faculty position at Bowdoin College. Congratulations, Professor Dzubak!
Navneet Khetrapal, who recently completed his Ph.D. in Computational Chemistry at the University of Nebraska-Lincoln, has joined the group as a postdoc. Welcome, Navneet!
Laura has received the 2019 Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society (ACS). She was honored "for her contributions to the development of quantum chemical methods and their application to multireference systems containing metals, relevant to catalysis, and excited states."
With this award the Physical Chemistry Division of the American Chemical Society recognizes the most outstanding scientific achievements of members of the Division. The 2019 recipients will be honored at the fall 2019 ACS National Meeting in San Diego. Read more on the Department of Chemistry's web site.
Second-year graduate students Riddhish Pandharkar, Thais Scott, and Jacob White passed their preliminary examinations. Congratulations to the three of them!
Dr. Jenny Vitillo will start her independent position as assistant professor at the Università dell'Insubria, Italy. We are sorry to see her go, but this is terrific! Wishing you all the best, Jenny. Keep us posted with your successes.
The group welcomes two graduate students: Saumil Chheda and Benjamin Yeh. We are glad to have you with us.
Graduate student Sam Stoneburner's recent paper, "Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening", was selected as the cover feature for the latest issue of the Journal of Physical Chemistry C.
Professor Laura Gagliardi has been elected a Member of Academia Europaea. Academia Europaea members are scientists and scholars who collectively aim to promote learning, education, and research.
Founded in 1988, Academia Europaea has about 3,800 members who include leading experts from the physical sciences and technology, biological sciences and medicine, mathematics, the letters and humanities, social and cognitive sciences, economics, and the law. The Academy organizes meetings and workshops, provides scientific and scholarly advice (one of the 5 pan-European organisations recently invited by the European Commission to participate in the new Scientific Advice Mechanism - SAM) and publishes the European Review.
The Department of Chemistry honored its 2017-18 Outstanding Teaching Assistants and scholars on September 6, 2018.
Both Siri Kanchanakungwankul (Truhlar Group) and Riddhish Umesh Pandharkar (Cramer and Gagliardi Groups) received Honorable Mentions for their outstanding work as Teaching Assistants. Congratulations Siri and Riddhish!
Read more about the awards at the UMN Chemistry Department web site.
Undergraduate researcher Michelle Anderson participated in the Summer Undergraduate Research Fellowship (SURF) program at NIST Boulder. While there, she worked on comparisons of different force fields for viscosity simulations of small molecules. The SURF Program is designed to inspire undergraduate students to pursue careers in STEM through a unique research experience that provides an opportunity to gain valuable, hands-on experience, working with cutting edge technology in one of the world's leading research organizations. Congratulations to Michelle.
It was wonderful having the summer undergraduates participate in the Gagliardi, Truhlar, and Goodpaster groups! On August 10, Jan Kadlec (Charles University, Prague), Hung Vuong (Grinnell College, Grinnell, IA), and Elizabeth Smithwick (Duke University, Durham, NC) successfully completed the 2018 Summer Undergraduate Theoretical Chemistry Research Fellowship sponsored by CTC, ICDC, and NMGC.
Two members have departed the Gagliardi group in July to begin new professional opportunities. Dr. Andrew Sand will soon start a position at Butler University, and Dr. Soumen Ghosh will begin a postdoctoral position at the Max Planck Institute. We wish them all the best and look forward to following their successes!
The Gagliardi group is excited that the Inorganometallic Catalyst Design Center has received a $12 million grant over four years from the U.S. Department of Energy to continue leading the discovery of a new class of materials used in energy research. Read more on the Department of Chemistry's web site.
On June 22, graduate student Soumen Ghosh (co-advised by Laura Gagliardi and Chris Cramer) successfully defended his doctoral thesis, "Static and Dynamic Charge and Energy Transport in Organic Electronics." Dr. Ghosh will head next to a postdoctoral position at the Max Planck Institute to work with Frank Neese. We wish him all the best as he transitions to his next professional undertaking!
Dr. Xin-Ping Wu, a postdoctoral scholar working with Don Truhlar and Laura Gagliardi, has proposed that metal–organic frameworks (MOFs) containing cerium would also be good photocatalysts. This work, supported by the Nanoporous Materials Genome Center, shows the power of theory in engineering the electronic properties of functional nanoporous materials. Read more on the Department of Chemistry's web site.
The theory faculty are happy to welcome three undergraduate students to Minnesota as participants in the 2018 Summer Undergraduate Theoretical Chemistry Research Fellowship sponsored by the Chemical Theory Center (CTC), Inorganometallic Catalyst Design Center (ICDC), and the Nanoporous Materials Genome Center (NMGC) within the Department of Chemistry. They are here for 10 weeks (June-August) and will conduct research in theoretical chemistry. Elizabeth Smithwick (Duke University, Durham, NC) is working in the Goodpaster group, Jan Kadlec (Charles University, Prague) is working in the Gagliardi group, and Hung Vuong (Grinnell College, Grinnell, IA) is working in the Truhlar group. Welcome to all of you and we wish you the best with your summer research experience.
On May 7, Laura received the medal of science academy from the University of Bologna, her Alma Mater.
Dr. Bess Vlaisavljevich and Dr. Varinia Bernales, two previous members of the Gagliardi group, visited our group on May 25. Dr. Bernales is now assistant professor at the University of South Dakota and Dr. Varinia Bernales has just started working for Dow Chemical Company, in Midland, Michigan. We are very proud of you!
On May 30, Laura gave a lecture at the ICS Symposium Honoring the 2018 Wolf Prize Laureates in Chemistry. During the symposium she was admitted to Honorary Membership of the Israel Chemical Society.
Laura has been honored with a prestigious Humboldt Research Award from the Alexander von Humboldt Foundation, which will enable her to conduct research with scientists in Germany in 2019. Read more on the Department of Chemistry's web site.
Thais Scott, first-year graduate student, is one of six students honored through the National Science Foundation's Graduate Research Fellowship Program. This is quite an accomplishment! Read more on the Department of Chemistry's web site.
The Nanoporous Materials Genome Center (NMGC), a multi-institution collaboration led by the University of Minnesota, received a four-year continuation of its funding, effective September 1, 2017. Laura is the founding Director of NMGC and continues as a member of the Center. Read the full article on the Department web site.
Some of the most recent research of the Inorganometallic Catalyst Design Center, including that of Laura (Director) and Chris Cramer (co-PI), is highlighted on the Department of Chemistry's News page.
The collaborative work, an article titled "C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level," of several members of the University of Minnesota's Inorganometallic Catalyst Design Center (ICDC) was recently featured in the journal, ACS Catalysis. To read more, and for related links, see the piece on the Department of Chemistry's web site.
The group welcomes Matthew Hermes, most recently a postdoc in the Scuseria Group at Rice University in Houston, TX, as a postdoc.
WooSeok Jeong, most recently of the Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, has joined the group as a postdoc.
On January 29-31, Laura, grad student Matt Simons, and postdocs Jenny Vitillo and Jingyun Ye attended the New Challenges in Heterogeneous Catalysis conference at KAUST. Laura gave a talk on "Computationally Guided Discovery of Metal-Decorated Metal–Organic Frameworks Active for Catalysis," and Jingyun won one of the prizes at the poster competition with a poster titled "Computational Study of MOF-Supported Metal Catalysts for Ethylene Dimerization." Read more on the Department of Chemistry's web site.
Former graduate student Chad Hoyer has accepted a postdoctoral position in the research group of Xiaosong Li in the Department of Chemistry at the University of Washington. Great news!
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