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Nonadiabatic molecular dynamics can provide atomistic insights into photochemical and photophysical properties of solar energy and photocatalytic materials but modeling such processes for realistic nanoscale materials, comparable to experimental studies, is computationally expensive. In our recent publication, we implemented an optimized and parallelized code to study excited states dynamics in large nanoscale and periodic systems with thousands of atoms such as silicon quantum dots and 2D graphitic carbon nitride.
My research centers around the utilization of crystal engineering to transform the notorious active pharmaceutical ingredient nicotine into a safer, more stable and tunable solid-state material through the use of US FDA generally recognized as safe (GRAS) substances. By crystallizing liquid nicotine with GRAS listed components and engineering these materials to safely degrade, we are able to eliminate the current pitfalls associated with nicotine products and deliver a safer and tunable material to the end user.
My research primary focused on the investigation of dinuclear Mn(I) complexes, their interaction with molecular hydrogen, and their development as hydrogenation catalysts. We have synthesized new dinuclear Mn(I) complexes with bridging phosphides and/or hydrides and conducted detailed mechanistic and kinetic investigations of their ability to split molecular hydrogen and catalytically reduce alkynes to trans-alkenes.
My research deals with developing synthetic strategies towards chiral saturated oxygen heterocycles using copper catalysis. Our developed methodologies allow for the expedient synthesis of biologically relevant compounds.
Rebecca’s current research involves developing new techniques for suspect screening and non-target analysis for contaminants of emerging concern, specifically focusing on per- and polyfluoroalkyl substances (PFAS). This analysis is primarily done in wastewater and biosolids in order to understand mass flows of PFAS within treatment facilities, as well as identification and quantification of unknown PFAS contaminants.
My research focuses on theoretical predications of crystal structures especially hydrides under high pressure. I also study the electronic properties and predict the superconducting properties of new compounds.
My research focuses on synthesis and characterization of iron and manganese coordination complexes towards catalyst design. Exploring the coordination chemistry of these metal complexes allows us to fine tune their reactivities to develop greener chemical reagents that can perform novel chemical transformations.
My research focuses on characterization of photoinduced interfacial charge-transfer dynamics within dual-quantum dot (QD) heterostructures, both colloidal and surface-immobilized, working towards applications in redox photocatalysis. Currently, I am working on characterizing photoelectrochemical hydrogen evolution within Sb2VO5/QD heterostructures as possible next generation photocatalysts for solar fuel production.
