P740: Molecular modeling projects developed by undergraduate students

Author: Clyde Metz, College of Charleston, USA


Date: 8/6/14

Time: 11:30 AM11:50 AM

Room: LMH 176

Related Symposium: S55

Over the past twelve years the National Computational Science Institute (Shodor Education Foundation, Inc.) has presented computational chemistry workshops that emphasize molecular modeling. One of the workshop presentations considers various methods that might be used to take the workshop content “back” to the participant’s home institution: use the material in teaching the participant’s personal classes, work with others to integrate the material across the entire curriculum of the department, and/or teach the material in a separate course. Often the final exam for a separate course could be the development and presentation of a suitable student project. Generally, these student projects fall into one of these broad classifications: electron density calculations (e.g., susceptibility, reaction mechanisms, molecular orbitals), molecular structure (e.g., potential energy surfaces, molecular stability, molecular geometry), and molecular properties (e.g., thermodynamics, vibrational analysis, UV-Vis and NMR spectra, dipole moments, bond polarizations). Several student projects will be discussed that illustrate student understanding and creativity, as well as the variety and depth of the topics chosen.