Stay up to date with the happenings of the Gagliardi group!
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.
Laura gave a seminar at Texas A&M University on February 20.
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.
The group welcomes four first-year graduate students: Yogev Gluzman, Daniel King, Anushrut Mishra, and Abhishek Mitra.We are glad to have you with us!
Aleksandr Lykhin has joined the group as a postdoc after recently completing his Ph.D. in the Varganov group at the University of Nevada, Reno.He is interested in spin-forbidden kinetics and catalysis. Welcome, Alex!
She gave a statement on “Modeling functional materials with electronic structure theories.
Dragan Conić, a Ph.D. student at the Department of Chemistry at KU Leuven in Belgium, joins the group as a visiting scholar during Fall 2019 to collaborate with Gagliardi Group members on a computational study of metal-organic frameworks (MOFs).Welcome, Dragan!
She is honored for her leadership in developing and applying quantum mechanical electronic structure methods to multi-configurational problems in bonding, catalysis, and inorganometallic chemistry.
Three papers were accepted in the first week of August:
The IAQMS is an international scientific society, covering applications of quantum theory, including chemistry and chemical physics. IAQMS members are chosen because of their distinguished scientific work, and their leadership in the application of quantum mechanics to the study of molecules and macromolecules.
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.
On June 11, graduate student, Sam Stoneburner successfully defended his doctoral thesis, “Accurate quantum mechanical study of singlet-triplet gaps in organic radicals and of metal catecholates for air separation in metal organic frameworks.”Dr. Stoneburner will head next to a faculty position at Messiah College in Pennsylvania. Congratulations, Sam!
She recently completed her Ph.D. in Computational Chemistry at the University of Alberta. Welcome, Meagan!
High School student, Maddy Oakes has joined the group this summer and will primarily work on understanding noncovalent interactions in supramolecular systems.Welcome, Maddy!
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).
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.
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.
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!</p>
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.
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.
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.
