Past Events

Two-dimensional electrically conductive metal-organic frameworks: Challenges and opportunities 2-Dimensional (2D) metal-organic frameworks (MOFs) are a new class of multifunctional low-dimensional materials where extended layers of tetra-coordinated metal nodes with electron-rich

Modeling many-body interactions for materials design: From quantum dots to clathrates Accurately describing many-body interactions remains a challenge in theoretical and computational chemistry, yet it is key to understanding and

Limits on the computational expressivity of non-equilibrium biophysical processes Many biological decision-making tasks, such as those involved in processing the glycan code, require classifying high-dimensional chemical states into one of

Automating Decision-Making in Drug Discovery with First-Principles Graph Machine Learning Drug discovery is slow, costly, and prone to failures, partly because of human decision-making processes whose (sub)optimality cannot be quantitatively

Advancing Precision Biomacromolecules and Mimetics: Synthetic and Evolutionary Strategies The development of novel biomacromolecules and their mimetics represents a central mission in modern chemistry. Our research aims to bridge polymer

Designing Quantum Chemistry Methods with and Beyond Chemical Intuition Quantum chemistry simulations are essential for connecting electron-level behaviors to macroscopic chemical phenomena, such as chemical reactions, spectroscopy, and electromagnetic properties.

There’s no free lunch, but you can get a discount – applying active learning in drug discovery While computational methods have become a mainstay in drug discovery programs, many calculations

Computer-aided molecular design from virtual screening to de novo generation The prototypical discovery workflow for molecules and materials involves iterating through design-build-test loops. One paradigm of chemical space exploration is

Ligand Based C-H Bond Weakening for Synthesis and Electrocatalysis with Earth-Abundant Metals The selective, efficient, and sustainable activation of carbon-hydrogen bonds continues to be a critical area of research. Current

Platforms in Computation/Data Science, Chemistry, and Biology for Pursuits in Chemical Biology & Drug Discovery Infectious diseases are responsible for millions of new cases and deaths per year. The continued

Taming sulfur – From radical alkylations to covalent sulfonyl fluoride inhibitors The incorporation of sulfur into value added products is a vital segment of organic and medicinal chemistry. Harnessing the

Stalking and Capturing Elusive Monomeric Copper Hydrides The high activity of molecular copper hydrides in the selective insertion of unsaturated hydrocarbons has led to their increased use in organic reactivity,

Advancing human health with precision nanomedicines The Day Lab engineers nanoparticles to enable high precision treatment of cancers, blood disorders, and gynecologic/reproductive health conditions. Additionally, we study nano/bio interactions from

Catalytic and mechanistic studies on hydrocarbon C-H borylation by iridium complexes Dipyridylarylmethane ligands undergo directed C-H metalation to give iridium complexes which are highly active catalysts for alkane C-H borylation.

In-Situ Redox Syntheses of Energy Storage Materials Materials which host silver ions are only one redox step away from becoming viable catalysts for oxygen and CO2 reduction, agents for antifungal

Electrospray Ionization Mass Spectrometry in the Femto Regime: the Softness, Ionization Efficiency, and Individual Ions Electrospray ionization (ESI) is an indispensable mass spectrometry method for solution phase analytes. However, ESI

Theoretical Simulations of Materials: Bridging the Gap between Experiments and Theory The traditional quantum chemical calculation methods can successfully describe the optical, electrical, magnetic and other properties of small and