Computational Strategies for Transition Metals and Heavy Elements

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Professor Angela K. Wilson of Michigan State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. Dr. Wilson develops computer-based methods to better understand properties of molecules that have important uses such as in sensors, optical probes in medical applications, photocatalysts, optical switches, and organic light-emitting diodes (OLED) used in lighting, mobile phones, and televisions. Her project combines a myriad of computational chemistry methods grounded in quantum mechanics in what is termed a composite approach to predict energies and other properties of molecules containing heavy elements. Greater understanding of the properties of these molecules aids in the rational design of next-generation devices, and helps to identify strategies to replace rare components in devices that are not easily recyclable. Some of the heaviest elements that comprise molecules are very difficult to characterize and can require a very significant amount of computer time, memory, and storage space to model. In some cases, the elements cannot be modeled due to the limitation of resources and complexity of the molecules. Dr. Wilson and her research group develops methods that enable the properties of these heavy element molecules to be described with significant efficiency and accuracy. The training of students from high school to graduate school is a top priority in Dr. Wilson's research group, as is increasing and advancing underrepresented minorities in STEM through a variety of outreach events and research opportunities. The research enables students to gain experience in computational methods development and applications, manuscript preparation, and presentation of research results at scientific conferences, preparing these early career computational chemists to thrive in their future scientific careers. In addition, increasing and advancing underrepresented minorities in STEM is a continuing priority in the Wilson laboratory.From the design of new molecules to the development of new photophysical devices, energetic data is often critically-needed information needed. However, one of the long-standing challenges in computational chemistry is achieving chemically-accurate energetics due to the extensive computational requirements. Dr. Wilson and her research group are developing a family of accurate, efficient, and easily usable quantum mechanical approaches for the transition metals and heavy elements. Her methods provide a complete set of ab initio composite strategies that can be applied across the periodic table, and providing the field with novel, accessible ways to approach the heavier elements. Such methods are needed for a range of challenges, including characterizing charge transfer states in photochemical processes which are important in applications such as sensors, probes, switches, and organic light-emitting diodes. The methodology developed is being implemented in computational chemistry packages to enable dissemination to the broader scientific community.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.