CAREER: Computational design of nanophotonic reagents

Dr. Jonathan Foley of William Paterson University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop theoretical and computational methods to simulate and design hybrid nanoscale-molecular materials capable of harnessing solar energy and low-intensity light to drive chemical reactions. Nanoscale materials can simultaneously ensnare light and molecules to dramatically enhance their interactions, allowing single photons to kick-off energetically demanding chemical reactions with high efficiency, which is the province of an emerging field called polaritonic chemistry. Foley and his research group develop multi-scale theoretical and computational methods to elucidate key mechanistic features of the complex interplay between light, nanoscale materials, and molecules, and that enable the computational design of materials for energy conversion and storage applications. This program of research is integrated with an educational program --The Future Pioneer Project--that is fostering a diverse and collaborative innovation ecosystem within the undergraduate and graduate student population at Dr. Foley’s institution. Dr. Foley is developing methods to facilitate the computational design of nanophotonic reagents – nanomaterials that can tailor the interaction between light and molecules to affect chemical reactivity in desired ways. These theoretical and computational methods marry ab initio quantum chemistry with a non-Hermitian formulation of cavity quantum electrodynamics and are coupled to efficient classical electrodynamics solvers and computational optimization methods to facilitate the design of optical nanomaterials for polaritonic chemistry. Open-source software products providing unique capabilities for the integrated simulation and optimization of nanoscale-molecular systems are being produced. Foley is pursuing educational objectives to build capacities in 1st-year STEM students for meaningful scholarly engagement throughout their education, and to foster a diverse and collaborative innovation ecosystem within Dr. Foley’s institution. To this end, a research seminar course, INNOVATION 1000, is being developed and delivered to first-year undergraduate students, and an annual event called "The Future Pioneer Fest" is being launched to facilitate exchanges between future scientists, artists, educators, entrepreneurs, creators, and communicators. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.