P961: Starting small: Getting a computational chemistry course off the ground at the undergraduate level

Author: Sarah-Jane Pillsbury, St Vincent College, USA

Co-Author:

Date: 8/7/14

Time: 9:55 AM10:15 AM

Room: LMH 176

Related Symposium: S55

In Spring 2014 an independent study course on computational chemistry was offered to our senior undergraduates at Saint Vincent College. Altogether there were 3 participants. The course covered ab initio methods and density functional theory for small molecules as well as molecular dynamics and Monte Carlo simulation methods for ensembles of molecules. Special topics included multi-scale methods, polymer simulation, and biomolecular simulation. Instruction included both lecture and lab time. The course benefitted from the Computational Chemistry for Chemistry Educators workshop offered in Canton, OH in Summer 2013 as a starting resource. The course also utilized computational resources from the NSF XSEDE Project. These resources provided a viable computational environment for the students to gain experience at conducting their own computational chemistry projects. Each student was able to use the modeling capability from their projects to enhance their senior research projects. The paper will present an overview of the course organization and the student projects.