The subjects of solvation, molecular recognition and supramolecular self-assembly provide some of the motivation and impetus for the work that is the focus of the talk. Convergent approaches to quantum mechanical (QM) ab initio electronic structure calculations have provided tremendous insight into the structures, energetics and spectroscopic signatures of molecular clusters held together by relatively weak, non-covalent interactions (London dispersion forces, hydrogen bonding, halogen bonding, π-stacking, etc.).

Probing reaction mechanisms during low-temperature combustion of cyclopentane, which is a representative naphthene species, is necessary for building a broader understanding of the effect of functional groups present in C₅ cyclic biofuels, such as cyclopentanol and cyclopentanone.

Semiconductor quantum dots are quantum confined systems that exist on the nanometer scale. A close examination into the properties of these zero-dimensional dots offers insight into their highly tunable chemistry and optics. This high tunability, in turn, promotes their use in a wide variety of interdisciplinary fields such as photovoltaics and bioimaging. Since the discovery of quantum dots, around 40 years ago, they have been the spark of much research that continues to this day.

Ultrafast spectroscopy is a powerful tool in order to probe transient dynamics of a variety of chemically relevant systems. Traditional ultrafast spectroscopy is done in either a thin film or solution phase as the concentration of the samples can easily yield high signals at relatively low powers, however these measurements are subject to solvation effects and can have a difficult time agreeing with theoretical models and other experimental methods such as time-resolved photoelectron spectroscopy.

The Department of Chemistry Summer Undergraduate Research Opportunity (SURO) program will present its final symposium on Friday, August 4, 2023 at 10 am in STEM-2 Room 1218. Below is a list of the student presenters and the times their presentations will start. Everyone is invited, and we especially encourage the groups that hosted SURO students to attend.

Multifidelity modeling is a technique for fusing the information from two or more datasets into one model. It is particularly advantageous when one dataset contains few accurate results and the other contains many less accurate results. Within the context of modeling potential energy surfaces, the low fidelity dataset can be made up of a large number of inexpensive energy computations that provide adequate coverage of the N-dimensional space spanned by the molecular internal coordinates.

Members belonging to non-heme iron and 2-oxoglutarate (Fe/2OG) dependent enzymes are characterized by a cupin-fold structural feature and the use of a potent iron-oxo species to initiate the reaction. Fe/2OG enzymes are known to catalyze a wide variety of oxidative transformations including hydroxylation, halogenation, etc.  To date, an overwhelming number of genes (> 160,000) present in sequenced genomes are annotated as Fe/2OG enzymes. On the other hand, only a few hundred are characterized.

Metalloproteins catalyze some of Nature’s most amazing and difficult chemical transformations. One such transformation, of interest to our laboratory, is the use of a high valent Fe-based oxidant to facilitate the functionalization of a traditionally inert C–H bond. Since this chemistry is vital to a variety of biochemical pathways, metalloproteins are recognized for their potential to build natural products with medical, environmental, and industrial relevance, and to degrade environmental contaminants.

H-bonding interactions and proton transfer processes play central roles throughout chemistry and biology. Spectroscopic studies that directly probe strong H-bonds and proton transfer reactions, however, remain a formidable experimental challenge. We aim to characterize vibrational spectral signatures and dynamics of strong H-bonds by complementing high-resolution gas-phase techniques (cryogenic ion spectroscopy) with ultrafast time-resolved solution-phase experiments (transient absorption, 2D IR).