Gagliardi Research Group

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June, 2019

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!

May, 2019

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.

April, 2019

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.

March, 2019

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.

Siri (left) and Riddhish (right) receive their awards


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!

February, 2019

Postdoc Davide Presti will soon return to Europe. It has been great to have you in the group and we wish you the best!

January, 2019

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.


December, 2018

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.

November, 2018

The group welcomes two graduate students: Saumil Chheda and Benjamin Yeh. We are glad to have you with us.

October, 2018

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.

September, 2018

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.

Siri (left) and Riddhish (right) receive their awards

August, 2018

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.

Group photo with summer undergraduates

July, 2018

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.

June, 2018

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!

Graduate student Soumen Ghosh

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.

2018 Summer Undergraduate Theoretical Chemistry Research Fellowship

May, 2018

On May 7, Laura Gagliardi received the medal of science academy from the University of Bologna, her Alma Mater.

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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!

Dr. Bess Vlaisavljevich and Dr. Varinia Bernales

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.

April, 2018

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.

March, 2018

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.

February, 2018

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.

January, 2018

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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Department of Chemistry

207 Pleasant Street SE, Minneapolis, MN 55455

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