Debmalya Ray and Hung Pham successfully defend their PhD!
Debmalya Ray and Hung Pham have both successfully defended their PhD. Bravo, Debmalya and Hung!
News
Stay up to date with the happenings of the Gagliardi group!
Found 320 Results
Laura has been elected into the National Academy of Sciences!
Laura has been elected into the National Academy of Sciences!
This honor recognizes her distinguished and continuing achievements in original research.
Laura has been elected into the National Academy of Sciences!
This honor recognizes her distinguished and continuing achievements in original research.
Gautam Stroscio Joins the Gagliardi Group
Gautam Stroscio has joined the group as a postdoc after recently completing his Ph.D. in the Hadt group at the California Institute of Technology.
He is interested in actinide chemistry and metal-organic frameworks. Welcome, Gautam!
Laura takes over the JACS twitter account for a day
On March 3, Laura as Associate Editor of the Journal of the American Chemical Society takes over the J. Am. Chem. Soc. (@J_A_C_S) twitter account for one day to talk about theory, computation, what people want to see in JACS, and what she’s looking for as an editor.
Come and bring your questions!
Debmalya Ray publishes his second to last paper on the conductivity of metal-organic frameworks
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!
Teffanie Goh has joined the Gagliardi Group.
First-year graduate student, Teffanie Goh has joined the Gagliardi Group.Welcome, Teffanie!
Paul Calio joins Gagliardi group!
Paul Calio has joined the group as a postdoc after recently completing his Ph.D. in the Voth group at the University of Chicago. He is interested in multireference electronic structure, molecular dynamics, and metal-organic frameworks.Welcome, Paul!
Matthew Hermes is now Staff Scientist; Takes a leadership role in several projects
Matthew Hermes, previously a postdoc in the group, is now Staff Scientist. In this position he will take a leadership role in several projects in the Gagliardi group as well as the Chicago Center for Theoretical Chemistry (CCTCh).
Congrats, Matthew!
Carlo Alberto Gaggioli begins a position with Galli Group at the University of Chicago
Postdoc Carlo Alberto Gaggioli has departed the group to begin a postdoc position with the Galli Group at the University of Chicago.
We wish you the very best, Carlo!
Anushrut Mishra has completed his Master’s degree
Graduate student Anushrut Mishra has completed his Master’s degree and will seek new professional opportunities. It has been great to have you in the group, Anushrut!
Two Gagliardi group members honored for earning 4.0 GPAs for the 2019-20 school year.
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!
Laura gives a seminar at the University at Buffalo.
Great talk, Laura!
Gagliardi group member receives University of Minnesota Undergraduate Research Opportunities Program (UROP) grant.
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!
Matt Simons receives the Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials.
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!
The Gagliardi group welcomes five summer student researchers!
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.
Gagliardi Group members published in Nature Communications
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.
Gagliardi group announces a postdoctoral position opening.
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 lgagliardi@uchicago.edu.
Saumil Chheda successfully defended his qualifying PhD exam.
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!
The Gagliardi Group research project selection process
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.
Prachi Sharma receives 2019-20 Overend Award in Physical Chemistry
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.
Laura has been elected as a Member of the American Academy of Arts and Sciences!
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.
DOE Office of Science highlights Laura and Jing Xie
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.
Ben Yeh successfully defended his qualifying PhD exam!
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!
Gagliardi Group members collaborate on a JCTC publication.
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.