Dr. Scott Simpson, associate professor of chemistry and department chair, Dr. Matthew Hanson, quantum chemical postdoctoral researcher, Dr. Adam Brown, professor of elementary education, and Chola Kondeti, alumnus of SBU, had their publication “A Computational Experiment Introducing Undergraduates to Geometry Optimizations, Vibrational Frequencies, and Potential Energy Surfaces” accepted for publication in the Journal of Chemical Education.

This article highlights a quantum chemical laboratory exercise that results in an increase of students’ understanding of what quantum chemical geometry optimization calculations are doing to find minimum energy structures. Determining optimized structures of molecules and their connections with physical characteristics of materials is a critical aspect of material science, chemistry, biology, pharmaceutical science, and many other areas.

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.

St. Bonaventure University's faculty members are paving the way for instruction of science in higher education by developing evidence-based educational exercises," said Simpson.