Computational Chemistry for Chemistry Educators

Benedictine College
City, State: 
Atchison, KS
Shawn C. Sendlinger (North Carolina Central University), Clyde R. Metz (The College of Charleston), Gail Blaustein (Benedictine College) and Elisabeth Bell-Loncella (University of Pittsburgh-Johnstown)
29 May 2016 - 04 Jun 2016



Sunday: Late afternoon reception
Monday-Friday: Full days
Morning activites, afternoon departure

This workshop will cover various ways that computers can be used to enhance and expand the educational experience of students enrolled in the undergraduate chemistry curriculum. Discussions and hands-on laboratory exercises on visualization, simulation, molecular modeling, and mathematical software will be presented.

Day 1: Two short evening lectures introduce workshop "nuts and bolts" and provide an introduction to computational science.

Day 2: Lectures introducing computational chemistry, basis sets, and choice of theoretical method are each followed by hands-on laboratory exercises. In the evening, a hands-on comparison of various computational chemistry software packages is explored.

Day 3: Lectures are provided on single-point energy and geometry optimization, electron density, electrostatic potential and reactivity prediction, and modeling in solution. Laboratory exercises demonstrate application of the lecture materials. In addition, there are two hands-on sessions demonstrating use of both free online and low-cost modeling and simulation tools.

Day 4: A morning lecture covering how spectroscopic (UV-Vis, IR, NMR) and thermo-chemical properties are computed is followed by a hands-on laboratory that explores applications of these techniques. Participants have the rest of the day free to explore the area.  

Day 5: QSAR/QSPR, transition state modeling, and chemical kinetics modeling using various techniques are discussed in lectures followed by hands-on exercises. Virtual laboratory and molecular visualization software are also introduced using hands-on examples.

Day 6: A lecture and laboratory session on biochemical applications of molecular modeling is followed by time for participants to begin working on materials for use in their own classroom.

Day 7: Participants share their ideas for curriculum integration during morning presentations.


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