Laura is the Director of the Catalyst Design for Decarbonization Center (CD4DC), a Department of Energy-sponsored Energy Frontier Research Center (EFRC). The U.S. Department of Energy has awarded researchers at the University of Chicago $12.5 million to advance work aimed at finding innovative solutions for long-lasting hydrogen energy research — potentially offering a zero-emission alternative to fossil fuels. Based at the University of Chicago, the CD4DC will partner with researchers at Argonne National Laboratory, Clemson University, Northwestern University, Pacific Northwest National Laboratory, Stony Brook University, and the University of Illinois at Chicago, and the University of Minnesota. Read the article here.
Category Archives: Research and Publications
Laura reflects on the past six months of serving as JCTC Editor-in-Chief
Laura shares what is next for the Journal of Chemical Theory and Computation and reflects on serving as Editor-in-Chief in the journal’s recent editorial. The article highlights emerging topics that will receive JCTC’s support and the journal’s societal responsibilities beyond knowledge generation and technological innovation. Read more here.
The Gagliardi Group receives $1.8M grant from DOE
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.
Saumil Chheda and WooSeok Jeong published in Science
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.
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 defends his thesis
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 successfully defend their PhD!
Debmalya Ray and Hung Pham have both successfully defended their PhD. Bravo, Debmalya and Hung!
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!
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.
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!