Dr. Scott Simpson, professor of Chemistry, chair of the Chemistry Department and Honors Program chair, was invited to speak in Le Moyne College’s Natural Science Seminar Series March 6.

In his presentation, “More Than Smoke & Mirrors: Computational Chemistry Applied to Environmental Problems,” Simpson described how computational chemistry — powered by high-performance computing — can translate molecular-level insight into practical solutions. He shared research focused on next-generation hydrogen storage, where understanding gas–material and surface–adsorbate interactions can enable safer storage approaches beyond conventional high-pressure tanks.

Simpson also outlined St. Bonaventure–led efforts addressing per- and polyfluoroalkyl substances (PFAS), combining quantum chemical calculations with experimental work to predict physicochemical properties and improve identification of known and emerging PFAS. Together, these projects demonstrate how theory and computation can complement laboratory studies to guide environmental monitoring, risk assessment and future remediation strategies.