Kennedy Lecture Series with Dr. Laura Gagliardi from the University of Chicago at 11:00am
Abstract: Many important problems in chemistry require an accurate description of the interplay between
electronic structure, atomic motion, and chemical reactivity. While quantum chemistry can provide
highly accurate descriptions of electronic structure, extending this level of accuracy to complex
chemical systems, where finite-temperature dynamics, structural disorder, and realistic
environments all play an important role, remains a major challenge. My research focuses on
bridging this gap, with the goal of making quantum chemistry predictive for real chemical systems.
In this lecture I will discuss examples from porous materials for carbon capture and heterogeneous
catalysis. I will first present our studies of covalent organic frameworks for direct air capture of
CO₂, where quantum chemical calculations, accelerated molecular simulations, and experiment
showed how stacking heterogeneity, layer buckling,[1] and dynamic pore environments[2] control
CO₂ adsorption and provide new design principles for porous adsorbents.
I will then discuss catalytic reactions in metal-organic frameworks, where an accurate description
of electronic structure is often essential to understand chemical reactivity.[3] Our calculations
illustrate how changes in metal–ligand bonding, radical character, and the local chemical
environment control catalytic activity and provide descriptors that can guide catalyst design.
These examples illustrate what I refer to as precision computing: extending accurate electronic
structure methods to chemically realistic systems without sacrificing either electronic-structure
accuracy or structural complexity.
[1] H. Daglar, Z. Zhou, R. Zhu, P. Parihar, J. I. Siepmann, O. M. Yaghi, and L. Gagliardi,
Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH2 and
Implications on CO2 Capture, J. Am. Chem. Soc. 2026, 148, 1, 1614–1622.
[2] L. Liu, Z. Zhou, H. Daglar, I. Siepmann, O. M. Yaghi, and L. Gagliardi Molecular Origins of
CO2 Capture Behavior in Amine-Appended Nanoporous Frameworks ChemRxiv. 2026
chemrxiv.org/doi/abs/10.26434/chemrxiv.15003518/v3
[3] J. J. Wardzala, Y. Kim, R. Khurana, M. Mandal, M. Delferro, C. Liu, and L. Gagliardi, From
Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF
Nodes, J. Am. Chem. Soc., 2026, 148, 27411–27420.
About the Gagliardi Group: The Gagliardi Group addresses the most compelling challenges of our planet related to clean energy. We develop novel quantum chemical methods and apply them to study phenomena related to sustainable energies. We are interested in modeling molecular species, materials, and interfaces. We develop electronic structure theories, machine learning protocols, and combine quantum and classical simulation techniques.
Seminar hosts: Prof Rob Wexler, Prof Kelly Powderly, and Prof Zach Zheng