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.
Graduate student, Saumil Chheda, and former postdoc, WooSeok Jeong, have performed calculations that show how water molecules attach inside the framework of a metal-organic framework, MOF-303, at the atomic level.
Read their paper in Science! This video displays the outcome of this research. This video displays the outcome of this research:
Dr. Matt Simons successfully defended his doctoral thesis with the title “C-H Activation via Direct Oxidative Routes over Molecular Metal-oxo Species Situated in Metal-Organic Frameworks.” Matt has accepted a position at the Dow Chemical Company as a Senior Research Specialist in Packaging, Specialty Plastics and Hyrdocarbons R&D, Process and Catalysis, New Process Technology Development Department located in Freeport, TX.
Dr. Matt Simons successfully defended his doctoral thesis with the title “C-H Activation via Direct Oxidative Routes over Molecular Metal-oxo Species Situated in Metal-Organic Frameworks.”
Matt has accepted a position at the Dow Chemical Company as a Senior Research Specialist in Packaging, Specialty Plastics and Hyrdocarbons R&D, Process and Catalysis, New Process Technology Development Department located in Freeport, TX.
Debmalya Ray and Hung Pham have both successfully defended their PhD. Bravo, Debmalya and Hung!
Debmalya Ray, who will graduate in May 2021, publishes his second to last paper on the conductivity of metal-organic frameworks, “Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes” in Chemistry of Materials. Excellent work, Debmalya!
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.