Effective Computational Strategies for Transition Metal and Heavy Element Species

Michigan State University, East Lansing MI

Investigators

Abstract

With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Angela K. Wilson of Michigan State University will develop strategies for ab initio composite methods for transition metal and heavy element chemistry. Dr. Wilson is developing computer-based methods to better understand properties of molecules that have important uses such as in lighting, cell phones, hybrid vehicles, and computer display devices. Greater understanding of the properties of these molecules – such as energy and structure – can help in the computer-aided design of the next generation of these devices, and can provide insight into replacing, recycling, or reusing the rare elements that are used in many of these devices. Some of these elements and the molecules they comprise are extraordinarily difficult or impossible to characterize, and the work by Wilson’s group aims to provide routes to alleviate present challenges and enable the study of such important molecules with significant efficiency and accuracy. The Wilson research group will work to increase the participation of underrepresented populations in STEM (science, technology, engineering and mathematics) through a variety of outreach events and research opportunities. The research will enable students to gain experience in computational method development and applications, preparing these early career computational chemists to thrive in their future scientific careers. From molecular design to the chemical understanding of complex physical phenomena, energetic data is key, and is often the most critical information needed. Yet, for transition metals and heavy elements, where the electronic structure can become quite complex and computational requirements (computer time, memory, and disk space) can soar, the viability of achieving chemically accurate energetics is a longstanding challenge. And, for the heavy elements, practical, high accuracy approaches have been much less developed. Dr. Wilson and her research group are working to develop accurate and easily usable quantum mechanical approaches for transition metals and heavy elements. This work endeavors to provide the field with accessible ways to approach these complex domains of the periodic table. The methodologies and strategies developed are being implemented in computational chemistry packages enabling broad dissemination to the chemistry community. Early career scientist training is a high priority in the Wilson group; providing these computational chemists with exposure to the complex and intriguing chemistry of the lower periodic table, and helping to build the future STEM workforce. 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.