CAREER: Computational design of nanophotonic reagents

William Paterson University的Jonathan Foley博士获得了化学部化学理论，模型和计算方法计划的奖项，以开发理论和计算方法来模拟和设计能够利用太阳能和低强度光驱动化学反应的混合纳米分子材料。 纳米级材料可以同时诱捕光和分子，以显着增强它们的相互作用，允许单个光子以高效率启动能量要求高的化学反应，这是一个称为极化子化学的新兴领域。 Foley和他的研究小组开发了多尺度理论和计算方法，以阐明光，纳米材料和分子之间复杂相互作用的关键机制特征，并使材料的计算设计用于能量转换和存储应用。 这项研究计划与教育计划-未来先锋项目-相结合，该项目正在培养福利博士机构的本科生和研究生群体中的多元化和协作创新生态系统。 Foley博士正在开发方法来促进纳米光子试剂的计算设计-纳米材料可以定制光和分子之间的相互作用，以所需的方式影响化学反应性。 这些理论和计算方法将从头算量子化学与腔量子电动力学的非埃尔米特公式结合起来，并与高效的经典电动力学求解器和计算优化方法相结合，以促进用于极化子化学的光学纳米材料的设计。 目前正在生产开放源码软件产品，为纳米级分子系统的综合模拟和优化提供独特的能力。 福利正在追求的教育目标，以建立在一年级干学生的能力，在整个教育有意义的学术参与，并促进在博士福利的机构内的多元化和协作创新生态系统。 为此，正在为一年级本科生开发并提供研究研讨会课程“创新1000”，并正在启动一项名为“未来先锋节”的年度活动，以促进未来科学家、艺术家、教育家、企业家、创作者、该奖项反映了NSF的法定使命，并通过使用基金会的智力价值进行评估，被认为值得支持和更广泛的影响审查标准。

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.