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Computation & Molecular Visualization in Chemistry

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I have been interested in molecular visualization and the potential it holds for students since I first started teaching college students,” comments Lisa Bell-Loncella, Chemistry, University of Pittsburgh at Johnstown. Bell-Loncella is collaborating with David Waldeck, Chemistry, Oakland campus, to extend the capability for molecular visualization to chemistry students at all five of Pitt’s campuses using the CAChe computational chemistry software. “Computational software allows students to visualize concepts as they learn about molecules and reactions. Also, they can attempt things that are impossible with pencil and paper.” Their project is called Computation and Molecular Visualization across the Chemistry Curriculum at the University of Pittsburgh.

Bell-Loncella explains the importance of molecular visualization software: “Everyone knows that the chemical formula for water, H2O, means each water molecule has one oxygen and two hydrogen atoms. We can draw it as a stick figure or use ball-and-stick “tinker toys,” but such crude models cannot demonstrate relative size, the bond angles, or the distance between molecules. CAChe not only provides visualization capabilities, but also allows students to compute energies and molecular properties that are important in understanding chemical reactions.

Until now, if computational methods were used in chemistry courses, students frequently had to learn software packages from different vendors each time they took a course. Although Pitt has offered a few formal courses in computation, they impact a small percentage of students. Bell-Loncella and Waldeck propose to integrate molecular modeling and computational chemistry into the curriculum of every chemistry course. The University has purchased a site license across all five campuses for the CAChe software, which was recommended by an ad hoc committee that investigated several molecular modeling software packages. The diffusion of this technology involves three goals: (1) training faculty, TAs, and students who wish to use CAChe; (2) developing course activities and adapting existing activities to the CAChe software; and (3) constructing a self-sustaining Website for distributing training tutorials and course activities (http://chemed.chem.pitt.edu/cacc/).

Students from the chemistry departments at the Oakland and Johnstown campuses will help develop the course activities and Website. Bell-Loncella and Waldeck intend to finish piloting activities and have the bulk of the work completed this summer so that it is ready for the fall courses.”


SEPTEMBER 2004

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