Postdoctoral Fellowship: MPS-Ascend: First Principles Theory of Ion Chemistry and Algorithms for Computational Astrochemistry

Etienne Palos is awarded an NSF Mathematical and Physical Sciences Ascending Postdoctoral Research Fellowship (NSF MPS-Ascend) to conduct a program of research and activities related to broadening participation in STEM. This fellowship to Dr. Palos supports the research project entitled “Postdoctoral Fellowship: MPS-Ascend: First Principles Theory of Ion Chemistry and Algorithms for Computational Astrochemistry” under the mentorship of a sponsoring scientist. The host institution for the fellowship is the University of California, Berkeley, and the sponsoring scientist is Dr. Martin Head-Gordon. This proposal intends to develop correlated wavefunction theory (WFT) methods and algorithms to advance the discovery and identification of new molecules and ions in protoplanetary disks with the goal of understanding the roles of molecular reactivity in the evolution of prebiotic chemistry. The proposed research will benefit from collaboration with NASA Ames Research Center for investigating the reaction mechanisms of the formation of complex organics in space. The research will develop computationally efficient local-WFT methods for deriving a quantitative theory of ion chemistry to enable accurate simulations of organic synthesis in interstellar media and to elucidate the role of ion-mediated catalysis on ice grains in molecular evolution and planet formation. Successful implementation of this work will provide methods and data necessary for developing machine-learning potentials to inform accretion disk chemistry models and laboratory experiments studying chemistry in complex environments. The PI intends to increase the participation of community college and high school students in STEM by developing a scientific research-style programming and data analytics course named “Sci-Fi to Sci-Py” that will use hands-on-research activities in computational astrochemistry to learn Python programming for scientific research. The course will serve as an early research experience that could contribute to preparing young students for careers in MPS fields. 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.