Dr. Scott Simpson, an assistant professor of chemistry at St. Bonaventure University, has been awarded an Extreme Science and Engineering Discovery Environment (XSEDE) startup grant.
Simpson’s grant is for “Using Density Functional Theory to Predict Heterogeneous Catalysis for Selective Hydrogenation.”
The XSEDE grant provides access to computing, visualization, and storage resources to allow Simpson to run complex quantum chemical calculations on several supercomputers housed around the United States.
The Simpson research group at St. Bonaventure uses computations to understand and design different metal surfaces to catalyze chemical reactions to make chemical products. The use of these metal surfaces allows these products to be produced in a less expensive way, Simpson said.
“This grant will prove very valuable for my research,” he said. “The supercomputers utilized by XSEDE will allow us to finish our calculations faster, meaning we can investigate systems and draw conclusions sooner. This will allow students to acquire research experience and to hopefully be able to publish results of our calculations in academic journals, further bolstering the résumés of students preparing to enter the workforce or higher education.”
The XSEDE grant will also enable Simpson to conduct research for other government or private grants.
Simpson, who has a Ph.D. in chemistry from the University at Buffalo and a bachelor’s in chemistry from SUNY-Fredonia, joined the St. Bonaventure faculty in the fall. He is a 2006 graduate of Allegany-Limestone Central School.
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