Dr. Brian Coppola

INTEGRATING COMPUTATIONAL CHEMISTRY: In 1995-96, tasks involving a commercially available, research-grade computational chemistry package, CAChe (Computer-Aided Chemistry, from Oxford Molecular), were integrated into the Honors lecture and laboratory projects. Four separate steps were used to phase in the computational work. (1) Starting on the third week of college, these students were required to learn two common software packages for representing molecular structures (ChemDraw and Chem3D, both from Cambridge Scientific Computing) and to submit their weekly assignments in these formats. (2) In order to help these inexperienced students learn the more sophisticated CAChe software, we wrote an Tin-houseU workbook tutorial for the students where the self-assessment tasks are tied to their study group work. (3) A 3-week 'warm-up' assignment for the students was created to engage them with the CAChe program in an independent way and to demonstrate the unique contribution of computational modeling to understanding structural analysis. It was necessary for the students to pool their individual results in order to answer the posed questions. (4) An experimental 6-week laboratory project was designed to have the students face an important conundrum: that, based on empirical data, there were at least two acceptable and consistent interpretations of the results. In all contemporary chemistry settings, computational methods are used to help analyze and discriminate between alternatives. One of our overarching objectives for the Honors course was to have these students develop as much appreciation for how and when one uses computational methods in as comfortable and informed way as they might reach for a set of plastic models.