Category Archives: Research and Publications

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.

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 Gagliardi group graduate student Matthew Simons (co-advised by Aditya Bhan), and Jenny Vitillo, Ph.D., Gagliardi group postdoc (co-advised by 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.

She gave a statement on “Modeling functional materials with electronic structure theories.

Three papers were accepted in the first week of August:

• Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
• Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
• Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides

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.

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).

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!

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.

Dr. Xin-Ping Wu, a postdoctoral scholar co-advised by Don Truhlar, 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.

The collaborative work of several members of the University of Minnesota’s Inorganometallic Catalyst Design Center (ICDC), 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,” was recently featured in the journal <em>ACS Catalysis.