Research Interests:

• (Electro)-Catalysis
• Cheminformatics
• Computational Chemistry
• Data Science & Automation
• Spectroscopic Characterization
• Individualized Learning

In catalysis, the two principles that dictate the performance of a catalyst in terms of activity, selectivity, etc., are the energy of the intermediates (aka thermodynamics) and the energy barriers between the intermediates (aka kinetics). Considering that proton-coupled electron transfer (PCET) reactions are an extension of the ordinary oxidation/reduction (redox) reactions in chemistry, there is a substantial gap in knowledge when we compare the number of metal-based catalysts engaging in PCET transformations and the number of metal-based reagents capable of PCET chemistry that have either their thermochemistry or kinetics characterized. This, in turn, limits the rational improvement of the current generation of catalysts, independently of the reaction they catalyze. My research interest is to fill this gap by aggregating the currently available knowledge of PCET catalysts and reagents and developing new molecules with enhanced properties.

Publications:

VanNatta, P. E.; Ramirez, D. A.; Velarde, A. R.; Ali, G.; Kieber-Emmons, M. T. Exceptionally High O–H Bond Dissociation Free Energy of a Dicopper(II) μ-Hydroxo Complex and Insights into the Geometric and Electronic Structure Origins Thereof. JACS, 2020, 142, 38, 16292, DOI:10.1021/jacs.0c06425

Ali, G.; VanNatta, P. E.; Ramirez, D. A.; Light, K. M.; Kieber-Emmons, M. T. Thermodynamics of a μ-oxo Dicopper(II) Complex for Hydrogen Atom Abstraction. JACS, 2017, 139, 51, 18448, DOI:10.1021/jacs.7b10833

Kabiraj P.; Valenzuela C. A.; Marin J. E.; Ramirez D. A.; Mendez L.; Hwang M. S.; Varela-Ramirez A.; Fenelon K.; Narayan M.; Skouta R. The Neuroprotective Role of Ferrostatin-1 Under Rotenone-Induced Oxidative Stress in Dopaminergic Neuroblastoma Cells. Protein J. 2015 34, 5, 1-10, DOI:10.1007/s10930-015-9629-7