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Computational Chemist Improving Modeling for Complex Processes

June 17, 2019

Professor Hrant Hratchian, with the Department of Chemistry & Chemical Biology in the School of Natural Sciences, has received a National Science Foundation CAREER award, the 24th recipient from UC Merced.

CAREER awards are among the NSF’s most prestigious awards. They are given through the Faculty Early Career Development Program to encourage tenure-track faculty members as teacher-scholars. Early career faculty members are selected on the strength of their research proposals, but also because they demonstrate the potential to serve as academic role models in research and education and to lead advances in their fields and organizations.

The CAREER grant provides $625,000 over five years to support Hratchian’s lab’s work.

Transition metals play a key role in many applications including catalyzing chemical reactions important in fundamental research and industry, materials involved in solar energy capture and critical enzymatic chemistry in cells. Chemists often use computational modeling and simulation to predict outcomes and guide experimental design to better understand chemical processes.

But the physics at play in many problems involving transition metals is difficult to study using current models. Hratchian’s research group plans to design and apply new predictive models and translate them into usable software to address this complexity.

Professor Hratchian
Professor Hrant Hratchian

Hratchian joined the campus in 2013. He has received a Hellman Faculty Fellowship award for 2017-18; is the principal investigator for an NSF Major Research Instrumentation award that funded UC Merced’s centralized campus computing facility; and is the principal investigator for a Department of Energy award that funds the Center for Chemical Computation and Theory.

“Hrant has established himself as a leader in developing and applying quantum chemical techniques to complicated, real-world problems,” said Professor Anne Myers Kelley, chemistry department chair. “He is an excellent collaborator who has led or contributed to several successful multi-investigator grant proposals, and he is deeply committed to our educational programs at both the graduate and undergraduate levels, including spearheading the establishment of the Chem Center. He is greatly deserving of this recognition.”

The CAREER program supports integration between research and pedagogy/curriculum development. Hratchian plans to develop curricular enhancements including computational modules for UC Merced undergraduate courses and expand a graduate student training program he started developing in 2014. The CAREER grant also supports a collaboration with the Merced City School District to build visualization models as engaging vehicles for immersive learning for younger students.

“I’m honored to receive an NSF CAREER award. It provides my group support to continue exploring new models and theory for studying exciting transition metal chemistries,” Hratchian said. “I’m especially looking forward to the opportunity to work with Merced City Schools and their STEAM Center team, building fun and potentially transformative learning environments for elementary and middle-school students.”