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).

Chalcogenides are compounds of the group-16 elements or chalcogens (Q), consisting of O, S, Se, and Te. Because O differs significantly in electronegativity (3.5 for O compared to 2.5 for S, 2.4 for Se, and 2.1 for Te), oxides are typically distinguished from the rest of the chalcogenides, which exhibit strongly covalent character. Metal chalcogenides have found applications in wide ranging areas as optical materials, magnetic materials, catalysis and as solid-state battery materials.

Audrey Conner, a junior in the UGA Department of Chemistry, has been named a 2023 Barry Goldwater Scholar, the highest undergraduate award of its type for the fields of mathematics, engineering and natural sciences. Ms. Conner, from Tifton, is a Foundation Fellow and Stamps Scholar who is conducting research under the mentorship of Dr.  Christopher Newton,  organic chemistry, and Dr. Steven Wheeler, computational chemistry. 

While significant progress has been made in classical quantum chemistry methods since Robert Mulliken's time, modeling molecular processes involving highly entangled electronic states remains a grand computational challenge. Quantum computers offer a promising solution, with their ability to efficiently represent and manipulate exponentially complex entangled quantum states using a linear number of qubits.