News

In collaboration with the Long group (University of California, Berkeley), Gagliardi group members have recently published a paper “Negative cooperativity upon hydrogen bond-stabilized O₂adsorption 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.

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!

A summary was compiled by graduate student Daniel King:

How to Select a Project?

On April 2, 2020, the Gagliardi group met to discuss the question of how to select research projects. The following is a summary of that discussion.

It was agreed upon that first-year graduate students should spend their time getting to know what they are interested in and reading the literature. These students should be prepared for projects to not work out and worry less about what comes after their PhD; self-knowledge and learning how much time it takes to accomplish research goals is more important at this stage. In extreme cases, switching research groups may be the best option.

More experienced graduate students began to express an interest in the logistics of a project and its range of possible outcomes. “Who will I be working with? What will I be doing? How long will this project take? How will this project affect me if things don’t work out?”

Senior graduate students began to express interest in their careers after graduate school. “How can I align my research with what I would like to do after my PhD in terms of lifestyle and research interests? How does the project demonstrate to an employer that I am able to learn new skills?”

Postdocs began to express an interest in contributing to the scientific community at large. “How does this project help others? Will my project contribute to the field in a meaningful way?”

As advice to junior investigators, Professor Gagliardi put an emphasis on making yourself a unique expert in the field. “Is there a reason that you should be doing this project over anyone else? Will this project complement the skills you have in a unique and interesting way?”

In conclusion, there are a wide range of factors to consider when choosing a project, and which ones you value when choosing a project can and should vary heavily depending on the stage of your career.

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.

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!

Several Gagliardi Group members have collaborated on a recent JCTC publication, “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.

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.