Session S14c (Monday, 2pm, Thomas 216)

P318: Incorporating computational chemistry in undergraduate research and education

Tricia Shepherd (Westminster College, USA)

In order to sustain productive research efforts with undergraduates using computational chemistry methods, it is important to introduce students to programming algorithms and techniques typically not found in the undergraduate curriculum. This presentation will describe a unique computer-programming course for science majors that uses a guided inquiry approach to introduce a variety of computational chemistry techniques.  In the classroom, students work on uniquely designed course materials guiding them through the process of writing, testing, and analyzing programs while simultaneously incorporating applications such as managing molecular data files, modeling molecular structure, and simulating molecular diffusion. Not only do students gain fundamental molecular insights from the use of computers in chemistry, but also an appreciation of the complexity and assumptions inherent in each computation.  The skills and insights students gain from this course better prepare them for modern computational chemistry research.


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