St. Bonaventure University

News, Publications & Research

Research by Simpson, Brown and others published in journal

Dec 09, 2022

Dr. Scott Simpson, associate professor of chemistry and department chair, and Dr. Adam Brown, professor of elementary education, along with researchers from University at Buffalo, Daemen University, and Jamestown Community College, had their publication “Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise” published in the Journal of Chemical Education
The SBU faculty led the research to see how incorporating quantum chemical simulations improved science students’ comprehension of common reaction pathways utilized in organic synthesis. Jonathan Antle, who earned his bachelor's degree in chemistry from SBU in 2021, made significant contributions to the article as an undergraduate student.
The Journal of Chemical Education (JCE), co-published by the American Chemical Society's Division of Chemical Education and the ACS Publications division, is the world’s premier chemical education journal. It publishes peer-reviewed articles and related information as a resource to those in the field of chemical education. Its global audience includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.
“It is important to introduce quantum chemical calculations into the curriculum for students, not only at SBU but across the nation, to better prepare them for the future workforce,” Simpson said. “As computers get faster and code gets more ergonomic, quantum mechanical simulations are becoming more common in high-end research.”
Added Brown, “It was great working with researchers from several neighboring institutions of higher education with the goal of finding better classroom practices to enhance learning for chemistry students."